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

C30H35ClN6O2 — CID 160974016

IUPAC2-[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
SMILESCNC(=O)CN1CCCC(c2ccc(Nc3ncc(Cl)c(CCc4cccc5c4C(C)(C)C(=O)N5)n3)cc2)C1
InChIInChI=1S/C30H35ClN6O2/c1-30(2)27-20(6-4-8-25(27)35-28(30)39)11-14-24-23(31)16-33-29(36-24)34-22-12-9-19(10-13-22)21-7-5-15-37(17-21)18-26(38)32-3/h4,6,8-10,12-13,16,21H,5,7,11,14-15,17-18H2,1-3H3,(H,32,38)(H,35,39)(H,33,34,36)
InChIKeySYPXQBIUCAENOF-UHFFFAOYSA-N
MW547.10 g/mol
LogP4.81
Rot. Bonds8

About 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

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 (PubChem CID 160974016) has the molecular formula C30H35ClN6O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160974016
Molecular FormulaC30H35ClN6O2
Molecular Weight547.10 g/mol
Exact Mass546.25
IUPAC Name2-[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
SMILESCNC(=O)CN1CCCC(c2ccc(Nc3ncc(Cl)c(CCc4cccc5c4C(C)(C)C(=O)N5)n3)cc2)C1
InChIInChI=1S/C30H35ClN6O2/c1-30(2)27-20(6-4-8-25(27)35-28(30)39)11-14-24-23(31)16-33-29(36-24)34-22-12-9-19(10-13-22)21-7-5-15-37(17-21)18-26(38)32-3/h4,6,8-10,12-13,16,21H,5,7,11,14-15,17-18H2,1-3H3,(H,32,38)(H,35,39)(H,33,34,36)
InChIKeySYPXQBIUCAENOF-UHFFFAOYSA-N
XLogP4.81
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.10
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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
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-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
CID 149213168
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-[[[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-[[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
N-methyl-2-[(3S)-3-[2-(pyridin-2-ylamino)-4-pyridinyl]piperidin-1-yl]acetamide
CID 124991618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CN1CCCC(c2ccc(Nc3ncc(Cl)c(CCc4cccc5c4C(C)(C)C(=O)N5)n3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is SYPXQBIUCAENOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O2/c1-30(2)27-20(6-4-8-25(27)35-28(30)39)11-14-24-23(31)16-33-29(36-24)34-22-12-9-19(10-13-22)21-7-5-15-37(17-21)18-26(38)32-3/h4,6,8-10,12-13,16,21H,5,7,11,14-15,17-18H2,1-3H3,(H,32,38)(H,35,39)(H,33,34,36).
What are the key properties of 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?
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 has a molecular weight of 547.10 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160974016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).