7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile

C19H18N6OS — CID 44583240

IUPAC7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1c(N)nc2[nH]c(=S)[nH]c(=O)c2c1-c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H18N6OS/c20-10-13-14(15-17(22-16(13)21)23-19(27)24-18(15)26)11-4-6-12(7-5-11)25-8-2-1-3-9-25/h4-7H,1-3,8-9H2,(H4,21,22,23,24,26,27)
InChIKeyNNDBOCHBMVOTRM-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.09
Rot. Bonds2

About 7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile

7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 44583240) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID44583240
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1c(N)nc2[nH]c(=S)[nH]c(=O)c2c1-c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H18N6OS/c20-10-13-14(15-17(22-16(13)21)23-19(27)24-18(15)26)11-4-6-12(7-5-11)25-8-2-1-3-9-25/h4-7H,1-3,8-9H2,(H4,21,22,23,24,26,27)
InChIKeyNNDBOCHBMVOTRM-UHFFFAOYSA-N
XLogP3.09
TPSA114.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[7-Amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile
CID 11544575
3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
CID 5418960
7-tert-butyl-6-phenyl-2-thioxo-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 44406816
3-(2-methylphenyl)-2-sulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4(3H)-one
CID 5400796
7-amino-5-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 5714622
10-Oxo-3-(1-piperidinyl)-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile
CID 769574
1-[5-(4-chlorophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-thiourea
CID 5493617
1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-thiourea
CID 5493620
4-Oxo-7-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carbonitrile
CID 44424380
5-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
CID 44450857
7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 44511308
7-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 44511309

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 44583240) is 7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile is N#Cc1c(N)nc2[nH]c(=S)[nH]c(=O)c2c1-c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is NNDBOCHBMVOTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c20-10-13-14(15-17(22-16(13)21)23-19(27)24-18(15)26)11-4-6-12(7-5-11)25-8-2-1-3-9-25/h4-7H,1-3,8-9H2,(H4,21,22,23,24,26,27).
What are the key properties of 7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 378.46 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 44583240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).