(4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide

C64H60Cl2N12O7S2 — CID 158316808

IUPAC(4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c(C)c1.Cc1cc(N)ccc1C(=O)N1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1
InChIInChI=1S/C33H31ClN6O4S.C31H29ClN6O3S/c1-21-18-24(36-22(2)41)12-13-26(21)32(42)39-16-14-23(15-17-39)37-33-35-19-29(34)31(38-33)28-20-40(30-11-7-6-10-27(28)30)45(43,44)25-8-4-3-5-9-25;1-20-17-21(33)11-12-24(20)30(39)37-15-13-22(14-16-37)35-31-34-18-27(32)29(36-31)26-19-38(28-10-6-5-9-25(26)28)42(40,41)23-7-3-2-4-8-23/h3-13,18-20,23H,14-17H2,1-2H3,(H,36,41)(H,35,37,38);2-12,17-19,22H,13-16,33H2,1H3,(H,34,35,36)
InChIKeyGOIXZGDIZYAEMD-UHFFFAOYSA-N
MW1244.30 g/mol
LogP11.57
Rot. Bonds13

About (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide

(4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide (PubChem CID 158316808) has the molecular formula C64H60Cl2N12O7S2 and a molecular weight of 1244.30 g/mol. Its IUPAC name is (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide.

Molecular Properties

Compound Name(4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide
PubChem CID158316808
Molecular FormulaC64H60Cl2N12O7S2
Molecular Weight1244.30 g/mol
Exact Mass1242.35
IUPAC Name(4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c(C)c1.Cc1cc(N)ccc1C(=O)N1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1
InChIInChI=1S/C33H31ClN6O4S.C31H29ClN6O3S/c1-21-18-24(36-22(2)41)12-13-26(21)32(42)39-16-14-23(15-17-39)37-33-35-19-29(34)31(38-33)28-20-40(30-11-7-6-10-27(28)30)45(43,44)25-8-4-3-5-9-25;1-20-17-21(33)11-12-24(20)30(39)37-15-13-22(14-16-37)35-31-34-18-27(32)29(36-31)26-19-38(28-10-6-5-9-25(26)28)42(40,41)23-7-3-2-4-8-23/h3-13,18-20,23H,14-17H2,1-2H3,(H,36,41)(H,35,37,38);2-12,17-19,22H,13-16,33H2,1H3,(H,34,35,36)
InChIKeyGOIXZGDIZYAEMD-UHFFFAOYSA-N
XLogP11.57
TPSA249.50 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.30
LogP ≤ 511.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide with MolForge

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Related Compounds

3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
CID 155922244
(R,E)-N-(4-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118025506
(R)-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)(4-nitrophenyl)methanone
CID 118033818
(R)-(4-aminophenyl)(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)methanone
CID 121486732
(4-amino-2-fluorophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone
CID 118025094
[4-[[3-[[4-[1-(Benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid
CID 118025145
(4-aminophenyl)(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)methyl)piperidin-1-yl)methanone trifluoroacetic acid salt
CID 118025146
4-amino-N-((1S,3R)-3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)-2-fluorobenzamide
CID 118025380
(4-amino-3-fluorophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone
CID 118025431
[4-[[5-[[4-[1-(Benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid
CID 118025473
4-amino-N-((1S,3R)-3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)-3-fluorobenzamide
CID 118025498
(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)(2-fluoro-4-nitrophenyl)methanone
CID 118025523

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide?
The IUPAC name of (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide (CID 158316808) is (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide.
What is the SMILES notation for (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide?
The canonical SMILES for (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c(C)c1.Cc1cc(N)ccc1C(=O)N1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1.
What is the InChIKey of (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide?
The InChIKey is GOIXZGDIZYAEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O4S.C31H29ClN6O3S/c1-21-18-24(36-22(2)41)12-13-26(21)32(42)39-16-14-23(15-17-39)37-33-35-19-29(34)31(38-33)28-20-40(30-11-7-6-10-27(28)30)45(43,44)25-8-4-3-5-9-25;1-20-17-21(33)11-12-24(20)30(39)37-15-13-22(14-16-37)35-31-34-18-27(32)29(36-31)26-19-38(28-10-6-5-9-25(26)28)42(40,41)23-7-3-2-4-8-23/h3-13,18-20,23H,14-17H2,1-2H3,(H,36,41)(H,35,37,38);2-12,17-19,22H,13-16,33H2,1H3,(H,34,35,36).
What are the key properties of (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide?
(4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide has a molecular weight of 1244.30 g/mol, XLogP of 11.57, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylphenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-methylphenyl]acetamide is sourced from PubChem (CID 158316808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).