4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide

C31H37ClN6O2 — CID 159984264

IUPAC4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCc1cc(C2CCN(C(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C31H37ClN6O2/c1-19-17-22(20-13-15-38(16-14-20)30(40)37(4)5)10-11-24(19)35-29-33-18-23(32)25(36-29)12-9-21-7-6-8-26-27(21)31(2,3)28(39)34-26/h6-8,10-11,17-18,20H,9,12-16H2,1-5H3,(H,34,39)(H,33,35,36)
InChIKeyOGDBNTLXLNNURX-UHFFFAOYSA-N
MW561.13 g/mol
LogP6.06
Rot. Bonds6

About 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide

4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 159984264) has the molecular formula C31H37ClN6O2 and a molecular weight of 561.13 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID159984264
Molecular FormulaC31H37ClN6O2
Molecular Weight561.13 g/mol
Exact Mass560.27
IUPAC Name4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCc1cc(C2CCN(C(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C31H37ClN6O2/c1-19-17-22(20-13-15-38(16-14-20)30(40)37(4)5)10-11-24(19)35-29-33-18-23(32)25(36-29)12-9-21-7-6-8-26-27(21)31(2,3)28(39)34-26/h6-8,10-11,17-18,20H,9,12-16H2,1-5H3,(H,34,39)(H,33,35,36)
InChIKeyOGDBNTLXLNNURX-UHFFFAOYSA-N
XLogP6.06
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.13
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Related Compounds

4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 57405358
4-[2-[5-chloro-2-[2-ethyl-4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
CID 161382151
2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile
CID 158389804
4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
CID 149213168
4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
CID 157263553
2-[3-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide
CID 160974016
tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
CID 162226567
4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
CID 161155006
4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
CID 159083997
4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 71143485
4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 45381642
4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one
CID 161382075

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide (CID 159984264) is 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide is Cc1cc(C2CCN(C(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1.
What is the InChIKey of 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is OGDBNTLXLNNURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O2/c1-19-17-22(20-13-15-38(16-14-20)30(40)37(4)5)10-11-24(19)35-29-33-18-23(32)25(36-29)12-9-21-7-6-8-26-27(21)31(2,3)28(39)34-26/h6-8,10-11,17-18,20H,9,12-16H2,1-5H3,(H,34,39)(H,33,35,36).
What are the key properties of 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide?
4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 561.13 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 159984264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).