(5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

C17H13N5OS — CID 7298627

IUPAC(5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESC#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)[C@H]2c1ccccc1
InChIInChI=1S/C17H13N5OS/c1-2-8-24-17-21-14(19)13-12(10-6-4-3-5-7-10)11(9-18)15(20)23-16(13)22-17/h1,3-7,12H,8,20H2,(H2,19,21,22)/t12-/m1/s1
InChIKeyWLYXUOQLLYNRQF-GFCCVEGCSA-N
MW335.39 g/mol
LogP2.00
Rot. Bonds3

About (5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

(5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 7298627) has the molecular formula C17H13N5OS and a molecular weight of 335.39 g/mol. Its IUPAC name is (5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID7298627
Molecular FormulaC17H13N5OS
Molecular Weight335.39 g/mol
Exact Mass335.08
IUPAC Name(5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESC#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)[C@H]2c1ccccc1
InChIInChI=1S/C17H13N5OS/c1-2-8-24-17-21-14(19)13-12(10-6-4-3-5-7-10)11(9-18)15(20)23-16(13)22-17/h1,3-7,12H,8,20H2,(H2,19,21,22)/t12-/m1/s1
InChIKeyWLYXUOQLLYNRQF-GFCCVEGCSA-N
XLogP2.00
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 5295384
(5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7298475
(5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 42556460
4,7-diamino-5-(4-hydroxyphenyl)-2-methyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 23906215
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
2-amino-6-ethyl-4-phenyl-4H-pyran-3,5-dicarbonitrile
CID 600102
6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 657972
(7R)-5-amino-2-(2-methylphenyl)-7-phenyl-7H-pyrano[2,3-d][1,3]thiazole-6-carbonitrile
CID 132583085
(7R)-5-amino-2-(4-fluorophenyl)-7-phenyl-7H-pyrano[2,3-d][1,3]thiazole-6-carbonitrile
CID 132583077
ethyl 6-amino-5-cyano-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-3-carboxylate
CID 110875310
(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1203559
2-amino-4,5,6-triphenyl-4H-pyran-3-carbonitrile
CID 12957265

Frequently Asked Questions

What is the IUPAC name of (5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 7298627) is (5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is C#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)[C@H]2c1ccccc1.
What is the InChIKey of (5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is WLYXUOQLLYNRQF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H13N5OS/c1-2-8-24-17-21-14(19)13-12(10-6-4-3-5-7-10)11(9-18)15(20)23-16(13)22-17/h1,3-7,12H,8,20H2,(H2,19,21,22)/t12-/m1/s1.
What are the key properties of (5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
(5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 335.39 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 7298627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).