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

C32H29N9O — CID 177349540

IUPAC4-[[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
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5cc6c(nn5c4-c4ccccc4)C(=O)NCC6)cc3)CC2)n1
InChIInChI=1S/C32H29N9O/c33-19-27-34-15-11-26(37-27)36-25-12-16-40(17-13-25)20-21-6-8-22(9-7-21)29-31(23-4-2-1-3-5-23)41-28(38-29)18-24-10-14-35-32(42)30(24)39-41/h1-9,11,15,18,25H,10,12-14,16-17,20H2,(H,35,42)(H,34,36,37)
InChIKeyMPVWDIDYJHDOST-UHFFFAOYSA-N
MW555.65 g/mol
LogP4.09
Rot. Bonds6

About 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

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 (PubChem CID 177349540) has the molecular formula C32H29N9O and a molecular weight of 555.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID177349540
Molecular FormulaC32H29N9O
Molecular Weight555.65 g/mol
Exact Mass555.25
IUPAC Name4-[[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
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5cc6c(nn5c4-c4ccccc4)C(=O)NCC6)cc3)CC2)n1
InChIInChI=1S/C32H29N9O/c33-19-27-34-15-11-26(37-27)36-25-12-16-40(17-13-25)20-21-6-8-22(9-7-21)29-31(23-4-2-1-3-5-23)41-28(38-29)18-24-10-14-35-32(42)30(24)39-41/h1-9,11,15,18,25H,10,12-14,16-17,20H2,(H,35,42)(H,34,36,37)
InChIKeyMPVWDIDYJHDOST-UHFFFAOYSA-N
XLogP4.09
TPSA124.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-(3-phenylpyrido[2,3-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349704
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177316258
4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136950
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
CID 177349353
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]-3-phenylimidazo[1,2-a]pyrimidine-6-carboxamide
CID 177349502
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-2-ethyl-5-phenylpyridine-3-carboxamide
CID 177349527
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
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-7-phenyl-1,5-naphthyridine-2-carboxamide
CID 177349514
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5cc6c(nn5c4-c4ccccc4)C(=O)NCC6)cc3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is MPVWDIDYJHDOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N9O/c33-19-27-34-15-11-26(37-27)36-25-12-16-40(17-13-25)20-21-6-8-22(9-7-21)29-31(23-4-2-1-3-5-23)41-28(38-29)18-24-10-14-35-32(42)30(24)39-41/h1-9,11,15,18,25H,10,12-14,16-17,20H2,(H,35,42)(H,34,36,37).
What are the key properties of 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?
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 has a molecular weight of 555.65 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177349540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).