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

C17H12FN5OS — CID 7298475

IUPAC(5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESC#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)[C@H]2c1cccc(F)c1
InChIInChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23)/t12-/m1/s1
InChIKeyLWSTYEFXLCIYPR-GFCCVEGCSA-N
MW353.38 g/mol
LogP2.14
Rot. Bonds3

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

(5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 7298475) has the molecular formula C17H12FN5OS and a molecular weight of 353.38 g/mol. Its IUPAC name is (5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID7298475
Molecular FormulaC17H12FN5OS
Molecular Weight353.38 g/mol
Exact Mass353.07
IUPAC Name(5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESC#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)[C@H]2c1cccc(F)c1
InChIInChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23)/t12-/m1/s1
InChIKeyLWSTYEFXLCIYPR-GFCCVEGCSA-N
XLogP2.14
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 7298475) is (5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-4,7-diamino-5-(3-fluorophenyl)-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]2c1cccc(F)c1.
What is the InChIKey of (5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is LWSTYEFXLCIYPR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23)/t12-/m1/s1.
What are the key properties of (5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
(5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 353.38 g/mol, XLogP of 2.14, 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-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 7298475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).