1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile

C115H139F4N45O6S6 — CID 158395456

IUPAC1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESC=C(C(=O)N1CCC(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1)C(C)n1cccn1.C=CC(=O)CCC#CCSc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SC3CCN(c4s[nH]c(=O)c4C#N)CC3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCC#CCCC(=O)c3cnc(F)nc3F)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCc3ccc(C(=O)c4cnc(F)nc4F)o3)n2)n[nH]1
InChIInChI=1S/C26H36N10OS.C23H23F2N9O2S.C23H25F2N9OS.C22H28N10OS2.C21H27N7OS/c1-18-16-23(32-31-18)28-22-17-24(34-14-12-33(4)13-15-34)30-26(29-22)38-21-6-10-35(11-7-21)25(37)19(2)20(3)36-9-5-8-27-36;1-13-9-18(32-31-13)27-17-10-19(34-7-5-33(2)6-8-34)29-23(28-17)37-12-14-3-4-16(36-14)20(35)15-11-26-22(25)30-21(15)24;1-15-12-19(32-31-15)27-18-13-20(34-9-7-33(2)8-10-34)29-23(28-18)36-11-5-3-4-6-17(35)16-14-26-22(25)30-21(16)24;1-14-11-18(28-27-14)24-17-12-19(31-9-7-30(2)8-10-31)26-22(25-17)34-15-3-5-32(6-4-15)21-16(13-23)20(33)29-35-21;1-4-17(29)8-6-5-7-13-30-21-23-18(22-19-14-16(2)25-26-19)15-20(24-21)28-11-9-27(3)10-12-28/h5,8-9,16-17,20-21H,2,6-7,10-15H2,1,3-4H3,(H2,28,29,30,31,32);3-4,9-11H,5-8,12H2,1-2H3,(H2,27,28,29,31,32);12-14H,4,6-11H2,1-2H3,(H2,27,28,29,31,32);11-12,15H,3-10H2,1-2H3,(H,29,33)(H2,24,25,26,27,28);4,14-15H,1,6,8-13H2,2-3H3,(H2,22,23,24,25,26)
InChIKeyGXMKWMKDLSMZHE-UHFFFAOYSA-N
MW2516.08 g/mol
LogP14.14
Rot. Bonds38

About 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile

1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 158395456) has the molecular formula C115H139F4N45O6S6 and a molecular weight of 2516.08 g/mol. Its IUPAC name is 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID158395456
Molecular FormulaC115H139F4N45O6S6
Molecular Weight2516.08 g/mol
Exact Mass2514.02
IUPAC Name1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESC=C(C(=O)N1CCC(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1)C(C)n1cccn1.C=CC(=O)CCC#CCSc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SC3CCN(c4s[nH]c(=O)c4C#N)CC3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCC#CCCC(=O)c3cnc(F)nc3F)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCc3ccc(C(=O)c4cnc(F)nc4F)o3)n2)n[nH]1
InChIInChI=1S/C26H36N10OS.C23H23F2N9O2S.C23H25F2N9OS.C22H28N10OS2.C21H27N7OS/c1-18-16-23(32-31-18)28-22-17-24(34-14-12-33(4)13-15-34)30-26(29-22)38-21-6-10-35(11-7-21)25(37)19(2)20(3)36-9-5-8-27-36;1-13-9-18(32-31-13)27-17-10-19(34-7-5-33(2)6-8-34)29-23(28-17)37-12-14-3-4-16(36-14)20(35)15-11-26-22(25)30-21(15)24;1-15-12-19(32-31-15)27-18-13-20(34-9-7-33(2)8-10-34)29-23(28-18)36-11-5-3-4-6-17(35)16-14-26-22(25)30-21(16)24;1-14-11-18(28-27-14)24-17-12-19(31-9-7-30(2)8-10-31)26-22(25-17)34-15-3-5-32(6-4-15)21-16(13-23)20(33)29-35-21;1-4-17(29)8-6-5-7-13-30-21-23-18(22-19-14-16(2)25-26-19)15-20(24-21)28-11-9-27(3)10-12-28/h5,8-9,16-17,20-21H,2,6-7,10-15H2,1,3-4H3,(H2,28,29,30,31,32);3-4,9-11H,5-8,12H2,1-2H3,(H2,27,28,29,31,32);12-14H,4,6-11H2,1-2H3,(H2,27,28,29,31,32);11-12,15H,3-10H2,1-2H3,(H,29,33)(H2,24,25,26,27,28);4,14-15H,1,6,8-13H2,2-3H3,(H2,22,23,24,25,26)
InChIKeyGXMKWMKDLSMZHE-UHFFFAOYSA-N
XLogP14.14
TPSA578.78 Ų
H-Bond Donors11
H-Bond Acceptors50
Rotatable Bonds38
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002516.08
LogP ≤ 514.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone
CID 58263824
1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one
CID 160056690
(2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;dithiolan-3-yl-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;(2-fluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile
CID 162206305

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile (CID 158395456) is 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile is C=C(C(=O)N1CCC(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1)C(C)n1cccn1.C=CC(=O)CCC#CCSc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SC3CCN(c4s[nH]c(=O)c4C#N)CC3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCC#CCCC(=O)c3cnc(F)nc3F)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCc3ccc(C(=O)c4cnc(F)nc4F)o3)n2)n[nH]1.
What is the InChIKey of 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is GXMKWMKDLSMZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N10OS.C23H23F2N9O2S.C23H25F2N9OS.C22H28N10OS2.C21H27N7OS/c1-18-16-23(32-31-18)28-22-17-24(34-14-12-33(4)13-15-34)30-26(29-22)38-21-6-10-35(11-7-21)25(37)19(2)20(3)36-9-5-8-27-36;1-13-9-18(32-31-13)27-17-10-19(34-7-5-33(2)6-8-34)29-23(28-17)37-12-14-3-4-16(36-14)20(35)15-11-26-22(25)30-21(15)24;1-15-12-19(32-31-15)27-18-13-20(34-9-7-33(2)8-10-34)29-23(28-18)36-11-5-3-4-6-17(35)16-14-26-22(25)30-21(16)24;1-14-11-18(28-27-14)24-17-12-19(31-9-7-30(2)8-10-31)26-22(25-17)34-15-3-5-32(6-4-15)21-16(13-23)20(33)29-35-21;1-4-17(29)8-6-5-7-13-30-21-23-18(22-19-14-16(2)25-26-19)15-20(24-21)28-11-9-27(3)10-12-28/h5,8-9,16-17,20-21H,2,6-7,10-15H2,1,3-4H3,(H2,28,29,30,31,32);3-4,9-11H,5-8,12H2,1-2H3,(H2,27,28,29,31,32);12-14H,4,6-11H2,1-2H3,(H2,27,28,29,31,32);11-12,15H,3-10H2,1-2H3,(H,29,33)(H2,24,25,26,27,28);4,14-15H,1,6,8-13H2,2-3H3,(H2,22,23,24,25,26).
What are the key properties of 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile?
1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 2516.08 g/mol, XLogP of 14.14, 38 rotatable bonds, 11 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-methylidene-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-pyrazol-1-ylbutan-1-one;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;5-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 158395456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).