7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid

C32H27N7O2 — CID 177349353

IUPAC7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5ncc(C(=O)O)cc5cc4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C32H27N7O2/c33-18-29-34-13-10-28(37-29)36-26-11-14-39(15-12-26)20-21-6-8-23(9-7-21)30-27(22-4-2-1-3-5-22)17-24-16-25(32(40)41)19-35-31(24)38-30/h1-10,13,16-17,19,26H,11-12,14-15,20H2,(H,40,41)(H,34,36,37)
InChIKeyUHFCVAIVIIFYMF-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.40
Rot. Bonds7

About 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid

7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid (PubChem CID 177349353) has the molecular formula C32H27N7O2 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-phenyl-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
PubChem CID177349353
Molecular FormulaC32H27N7O2
Molecular Weight541.62 g/mol
Exact Mass541.22
IUPAC Name7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5ncc(C(=O)O)cc5cc4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C32H27N7O2/c33-18-29-34-13-10-28(37-29)36-26-11-14-39(15-12-26)20-21-6-8-23(9-7-21)30-27(22-4-2-1-3-5-22)17-24-16-25(32(40)41)19-35-31(24)38-30/h1-10,13,16-17,19,26H,11-12,14-15,20H2,(H,40,41)(H,34,36,37)
InChIKeyUHFCVAIVIIFYMF-UHFFFAOYSA-N
XLogP5.40
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide
CID 177349753
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-(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
4-[[1-[[4-(5-phenyl-9-oxa-3,6,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136856

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid (CID 177349353) is 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid is N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5ncc(C(=O)O)cc5cc4-c4ccccc4)cc3)CC2)n1.
What is the InChIKey of 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is UHFCVAIVIIFYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O2/c33-18-29-34-13-10-28(37-29)36-26-11-14-39(15-12-26)20-21-6-8-23(9-7-21)30-27(22-4-2-1-3-5-22)17-24-16-25(32(40)41)19-35-31(24)38-30/h1-10,13,16-17,19,26H,11-12,14-15,20H2,(H,40,41)(H,34,36,37).
What are the key properties of 7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid?
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 541.62 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenyl-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 177349353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).