1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

C109H127N27O13 — CID 158102032

IUPAC1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCOCC3)c2)ncc1C.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C
InChIInChI=1S/C28H33N7O4.C28H33N7O3.C27H31N7O3.C26H30N6O3/c1-6-22(37)13-20-14-23(38-4)7-8-24(20)31-27-18(2)17-29-28(33-27)30-21-15-25(32-26(16-21)39-5)35-11-9-34(10-12-35)19(3)36;1-6-23(37)14-21-13-18(2)7-8-24(21)31-27-19(3)17-29-28(33-27)30-22-15-25(32-26(16-22)38-5)35-11-9-34(10-12-35)20(4)36;1-5-22(36)14-20-8-6-7-9-23(20)30-26-18(2)17-28-27(32-26)29-21-15-24(31-25(16-21)37-4)34-12-10-33(11-13-34)19(3)35;1-5-21(33)13-19-12-17(2)6-7-22(19)29-25-18(3)16-27-26(31-25)28-20-14-23(30-24(15-20)34-4)32-8-10-35-11-9-32/h6-8,14-17H,1,9-13H2,2-5H3,(H2,29,30,31,32,33);6-8,13,15-17H,1,9-12,14H2,2-5H3,(H2,29,30,31,32,33);5-9,15-17H,1,10-14H2,2-4H3,(H2,28,29,30,31,32);5-7,12,14-16H,1,8-11,13H2,2-4H3,(H2,27,28,29,30,31)
InChIKeyFPJNPYPTJDESES-UHFFFAOYSA-N
MW2023.39 g/mol
LogP15.36
Rot. Bonds37

About 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (PubChem CID 158102032) has the molecular formula C109H127N27O13 and a molecular weight of 2023.39 g/mol. Its IUPAC name is 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
PubChem CID158102032
Molecular FormulaC109H127N27O13
Molecular Weight2023.39 g/mol
Exact Mass2022.01
IUPAC Name1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCOCC3)c2)ncc1C.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C
InChIInChI=1S/C28H33N7O4.C28H33N7O3.C27H31N7O3.C26H30N6O3/c1-6-22(37)13-20-14-23(38-4)7-8-24(20)31-27-18(2)17-29-28(33-27)30-21-15-25(32-26(16-21)39-5)35-11-9-34(10-12-35)19(3)36;1-6-23(37)14-21-13-18(2)7-8-24(21)31-27-19(3)17-29-28(33-27)30-22-15-25(32-26(16-22)38-5)35-11-9-34(10-12-35)20(4)36;1-5-22(36)14-20-8-6-7-9-23(20)30-26-18(2)17-28-27(32-26)29-21-15-24(31-25(16-21)37-4)34-12-10-33(11-13-34)19(3)35;1-5-21(33)13-19-12-17(2)6-7-22(19)29-25-18(3)16-27-26(31-25)28-20-14-23(30-24(15-20)34-4)32-8-10-35-11-9-32/h6-8,14-17H,1,9-13H2,2-5H3,(H2,29,30,31,32,33);6-8,13,15-17H,1,9-12,14H2,2-5H3,(H2,29,30,31,32,33);5-9,15-17H,1,10-14H2,2-4H3,(H2,28,29,30,31,32);5-7,12,14-16H,1,8-11,13H2,2-4H3,(H2,27,28,29,30,31)
InChIKeyFPJNPYPTJDESES-UHFFFAOYSA-N
XLogP15.36
TPSA448.47 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds37
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002023.39
LogP ≤ 515.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one 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

1-[2-[[2-[[2-methoxy-6-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 148917230
1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 158159147
1-[5-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 152952905
1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 159903404
1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147927899
1-[5-methyl-2-[[5-methyl-2-(oxetan-3-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147891165
1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 159223516
1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 159875675
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 167699496
1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147826130
[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]-5-methoxyphenyl]-morpholin-4-ylmethanone
CID 68754670
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (CID 158102032) is 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCOCC3)c2)ncc1C.C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C(C)=O)CC3)c2)ncc1C.
What is the InChIKey of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The InChIKey is FPJNPYPTJDESES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4.C28H33N7O3.C27H31N7O3.C26H30N6O3/c1-6-22(37)13-20-14-23(38-4)7-8-24(20)31-27-18(2)17-29-28(33-27)30-21-15-25(32-26(16-21)39-5)35-11-9-34(10-12-35)19(3)36;1-6-23(37)14-21-13-18(2)7-8-24(21)31-27-19(3)17-29-28(33-27)30-22-15-25(32-26(16-22)38-5)35-11-9-34(10-12-35)20(4)36;1-5-22(36)14-20-8-6-7-9-23(20)30-26-18(2)17-28-27(32-26)29-21-15-24(31-25(16-21)37-4)34-12-10-33(11-13-34)19(3)35;1-5-21(33)13-19-12-17(2)6-7-22(19)29-25-18(3)16-27-26(31-25)28-20-14-23(30-24(15-20)34-4)32-8-10-35-11-9-32/h6-8,14-17H,1,9-13H2,2-5H3,(H2,29,30,31,32,33);6-8,13,15-17H,1,9-12,14H2,2-5H3,(H2,29,30,31,32,33);5-9,15-17H,1,10-14H2,2-4H3,(H2,28,29,30,31,32);5-7,12,14-16H,1,8-11,13H2,2-4H3,(H2,27,28,29,30,31).
What are the key properties of 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one has a molecular weight of 2023.39 g/mol, XLogP of 15.36, 37 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 158102032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).