4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C32H28N6S — CID 177136950

IUPAC4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-c4nc(-c5ccccc5)sc4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C32H28N6S/c33-21-29-34-18-15-28(36-29)35-27-16-19-38(20-17-27)22-23-11-13-24(14-12-23)30-31(25-7-3-1-4-8-25)39-32(37-30)26-9-5-2-6-10-26/h1-15,18,27H,16-17,19-20,22H2,(H,34,35,36)
InChIKeyXDFPXAHRTIKVQT-UHFFFAOYSA-N
MW528.69 g/mol
LogP6.88
Rot. Bonds7

About 4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177136950) has the molecular formula C32H28N6S and a molecular weight of 528.69 g/mol. Its IUPAC name is 4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID177136950
Molecular FormulaC32H28N6S
Molecular Weight528.69 g/mol
Exact Mass528.21
IUPAC Name4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-c4nc(-c5ccccc5)sc4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C32H28N6S/c33-21-29-34-18-15-28(36-29)35-27-16-19-38(20-17-27)22-23-11-13-24(14-12-23)30-31(25-7-3-1-4-8-25)39-32(37-30)26-9-5-2-6-10-26/h1-15,18,27H,16-17,19-20,22H2,(H,34,35,36)
InChIKeyXDFPXAHRTIKVQT-UHFFFAOYSA-N
XLogP6.88
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-[[4-(3-phenylpyrido[2,3-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349704
ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349477
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]-2-ethyl-5-phenylpyridine-3-carboxamide
CID 177349527
4-[[1-[[4-(5-phenyl-8-oxa-3-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136782
4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349509
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]-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
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
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide
CID 177349753
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 4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177136950) is 4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc(-c5ccccc5)sc4-c4ccccc4)cc3)CC2)n1.
What is the InChIKey of 4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The InChIKey is XDFPXAHRTIKVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6S/c33-21-29-34-18-15-28(36-29)35-27-16-19-38(20-17-27)22-23-11-13-24(14-12-23)30-31(25-7-3-1-4-8-25)39-32(37-30)26-9-5-2-6-10-26/h1-15,18,27H,16-17,19-20,22H2,(H,34,35,36).
What are the key properties of 4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 528.69 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177136950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).