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

C18H16N6O2S — CID 44511308

IUPAC7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1c(N)nc2[nH]c(=S)[nH]c(=O)c2c1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H16N6O2S/c19-9-12-13(14-16(21-15(12)20)22-18(27)23-17(14)25)10-1-3-11(4-2-10)24-5-7-26-8-6-24/h1-4H,5-8H2,(H4,20,21,22,23,25,27)
InChIKeyUHFFQJPLCNXHEM-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.94
Rot. Bonds2

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

7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 44511308) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID44511308
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1c(N)nc2[nH]c(=S)[nH]c(=O)c2c1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H16N6O2S/c19-9-12-13(14-16(21-15(12)20)22-18(27)23-17(14)25)10-1-3-11(4-2-10)24-5-7-26-8-6-24/h1-4H,5-8H2,(H4,20,21,22,23,25,27)
InChIKeyUHFFQJPLCNXHEM-UHFFFAOYSA-N
XLogP1.94
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 44511308) is 7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile is N#Cc1c(N)nc2[nH]c(=S)[nH]c(=O)c2c1-c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is UHFFQJPLCNXHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c19-9-12-13(14-16(21-15(12)20)22-18(27)23-17(14)25)10-1-3-11(4-2-10)24-5-7-26-8-6-24/h1-4H,5-8H2,(H4,20,21,22,23,25,27).
What are the key properties of 7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 380.43 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(4-morpholin-4-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 44511308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).