7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide

C31H27N9O — CID 177349753

IUPAC7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5nc(C(N)=O)ncc5cc4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C31H27N9O/c32-17-27-34-13-10-26(37-27)36-24-11-14-40(15-12-24)19-20-6-8-22(9-7-20)28-25(21-4-2-1-3-5-21)16-23-18-35-31(29(33)41)39-30(23)38-28/h1-10,13,16,18,24H,11-12,14-15,19H2,(H2,33,41)(H,34,36,37)
InChIKeyPKXPYNZKXTZTRJ-UHFFFAOYSA-N
MW541.62 g/mol
LogP4.20
Rot. Bonds7

About 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide

7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide (PubChem CID 177349753) has the molecular formula C31H27N9O and a molecular weight of 541.62 g/mol. Its IUPAC name is 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide
PubChem CID177349753
Molecular FormulaC31H27N9O
Molecular Weight541.62 g/mol
Exact Mass541.23
IUPAC Name7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5nc(C(N)=O)ncc5cc4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C31H27N9O/c32-17-27-34-13-10-26(37-27)36-24-11-14-40(15-12-24)19-20-6-8-22(9-7-20)28-25(21-4-2-1-3-5-21)16-23-18-35-31(29(33)41)39-30(23)38-28/h1-10,13,16,18,24H,11-12,14-15,19H2,(H2,33,41)(H,34,36,37)
InChIKeyPKXPYNZKXTZTRJ-UHFFFAOYSA-N
XLogP4.20
TPSA146.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
CID 177349353
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-7-phenyl-1,5-naphthyridine-2-carboxamide
CID 177349514
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-2-ethyl-5-phenylpyridine-3-carboxamide
CID 177349527
methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate
CID 177349610
2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenylimidazo[1,2-a]pyrimidine-6-carboxamide
CID 177349502
4-[[1-[[4-(3-phenylpyrido[2,3-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349704
4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136950
ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349477
2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide
CID 177349943
4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136720
4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349509
4-[[1-[[4-(13-oxo-4-phenyl-2,3,6,12-tetrazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraen-5-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349540

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide (CID 177349753) is 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide is N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5nc(C(N)=O)ncc5cc4-c4ccccc4)cc3)CC2)n1.
What is the InChIKey of 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is PKXPYNZKXTZTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N9O/c32-17-27-34-13-10-26(37-27)36-24-11-14-40(15-12-24)19-20-6-8-22(9-7-20)28-25(21-4-2-1-3-5-21)16-23-18-35-31(29(33)41)39-30(23)38-28/h1-10,13,16,18,24H,11-12,14-15,19H2,(H2,33,41)(H,34,36,37).
What are the key properties of 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide?
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 177349753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).