N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C104H140N28O10S4 — CID 158588213

IUPACN-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCN(CCO)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCNCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/2C27H37N7O3S.2C25H33N7O2S/c1-20-19-28-26(30-21-7-5-9-23(17-21)34-13-11-33(12-14-34)15-16-35)31-25(20)29-22-8-6-10-24(18-22)38(36,37)32-27(2,3)4;1-20-19-28-26(30-21-8-10-23(11-9-21)34-14-12-33(13-15-34)16-17-35)31-25(20)29-22-6-5-7-24(18-22)38(36,37)32-27(2,3)4;1-18-17-27-24(29-19-7-5-9-21(15-19)32-13-11-26-12-14-32)30-23(18)28-20-8-6-10-22(16-20)35(33,34)31-25(2,3)4;1-18-17-27-24(29-19-8-10-21(11-9-19)32-14-12-26-13-15-32)30-23(18)28-20-6-5-7-22(16-20)35(33,34)31-25(2,3)4/h5-10,17-19,32,35H,11-16H2,1-4H3,(H2,28,29,30,31);5-11,18-19,32,35H,12-17H2,1-4H3,(H2,28,29,30,31);5-10,15-17,26,31H,11-14H2,1-4H3,(H2,27,28,29,30);5-11,16-17,26,31H,12-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyHUCGVWDSBCNQCM-UHFFFAOYSA-N
MW2070.72 g/mol
LogP14.44
Rot. Bonds32

About N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 158588213) has the molecular formula C104H140N28O10S4 and a molecular weight of 2070.72 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID158588213
Molecular FormulaC104H140N28O10S4
Molecular Weight2070.72 g/mol
Exact Mass2069.02
IUPAC NameN-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCN(CCO)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCNCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/2C27H37N7O3S.2C25H33N7O2S/c1-20-19-28-26(30-21-7-5-9-23(17-21)34-13-11-33(12-14-34)15-16-35)31-25(20)29-22-8-6-10-24(18-22)38(36,37)32-27(2,3)4;1-20-19-28-26(30-21-8-10-23(11-9-21)34-14-12-33(13-15-34)16-17-35)31-25(20)29-22-6-5-7-24(18-22)38(36,37)32-27(2,3)4;1-18-17-27-24(29-19-7-5-9-21(15-19)32-13-11-26-12-14-32)30-23(18)28-20-8-6-10-22(16-20)35(33,34)31-25(2,3)4;1-18-17-27-24(29-19-8-10-21(11-9-19)32-14-12-26-13-15-32)30-23(18)28-20-6-5-7-22(16-20)35(33,34)31-25(2,3)4/h5-10,17-19,32,35H,11-16H2,1-4H3,(H2,28,29,30,31);5-11,18-19,32,35H,12-17H2,1-4H3,(H2,28,29,30,31);5-10,15-17,26,31H,11-14H2,1-4H3,(H2,27,28,29,30);5-11,16-17,26,31H,12-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyHUCGVWDSBCNQCM-UHFFFAOYSA-N
XLogP14.44
TPSA468.00 Ų
H-Bond Donors16
H-Bond Acceptors34
Rotatable Bonds32
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002070.72
LogP ≤ 514.44
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 158588213) is N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCN(CCO)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCNCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is HUCGVWDSBCNQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H37N7O3S.2C25H33N7O2S/c1-20-19-28-26(30-21-7-5-9-23(17-21)34-13-11-33(12-14-34)15-16-35)31-25(20)29-22-8-6-10-24(18-22)38(36,37)32-27(2,3)4;1-20-19-28-26(30-21-8-10-23(11-9-21)34-14-12-33(13-15-34)16-17-35)31-25(20)29-22-6-5-7-24(18-22)38(36,37)32-27(2,3)4;1-18-17-27-24(29-19-7-5-9-21(15-19)32-13-11-26-12-14-32)30-23(18)28-20-8-6-10-22(16-20)35(33,34)31-25(2,3)4;1-18-17-27-24(29-19-8-10-21(11-9-19)32-14-12-26-13-15-32)30-23(18)28-20-6-5-7-22(16-20)35(33,34)31-25(2,3)4/h5-10,17-19,32,35H,11-16H2,1-4H3,(H2,28,29,30,31);5-11,18-19,32,35H,12-17H2,1-4H3,(H2,28,29,30,31);5-10,15-17,26,31H,11-14H2,1-4H3,(H2,27,28,29,30);5-11,16-17,26,31H,12-15H2,1-4H3,(H2,27,28,29,30).
What are the key properties of N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 2070.72 g/mol, XLogP of 14.44, 32 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 158588213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).