4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

C16H12N6OS — CID 5295384

IUPAC4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESC#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccnc1
InChIInChI=1S/C16H12N6OS/c1-2-6-24-16-21-13(18)12-11(9-4-3-5-20-8-9)10(7-17)14(19)23-15(12)22-16/h1,3-5,8,11H,6,19H2,(H2,18,21,22)
InChIKeyISCIEXGQHZZFNE-UHFFFAOYSA-N
MW336.38 g/mol
LogP1.40
Rot. Bonds3

About 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 5295384) has the molecular formula C16H12N6OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID5295384
Molecular FormulaC16H12N6OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESC#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccnc1
InChIInChI=1S/C16H12N6OS/c1-2-6-24-16-21-13(18)12-11(9-4-3-5-20-8-9)10(7-17)14(19)23-15(12)22-16/h1,3-5,8,11H,6,19H2,(H2,18,21,22)
InChIKeyISCIEXGQHZZFNE-UHFFFAOYSA-N
XLogP1.40
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(5R)-4,7-diamino-5-phenyl-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7298627
(5R)-4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylsulfanyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7298475
3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carbonitrile
CID 2839492
6-amino-3-methyl-4-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600130
(4R)-6-amino-4-pyridin-3-yl-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 676000
(7R)-5-amino-2-propyl-7-pyridin-3-yl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 839953
(4S)-6-amino-4-pyridin-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 728973
(4S)-2-amino-6-tert-butyl-4-pyridin-3-yl-4H-pyran-3,5-dicarbonitrile
CID 703560
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789
2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
CID 604802
(5S)-4,7-diamino-2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 42556460
(4R)-6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 876200

Frequently Asked Questions

What is the IUPAC name of 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 5295384) is 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is C#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccnc1.
What is the InChIKey of 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is ISCIEXGQHZZFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS/c1-2-6-24-16-21-13(18)12-11(9-4-3-5-20-8-9)10(7-17)14(19)23-15(12)22-16/h1,3-5,8,11H,6,19H2,(H2,18,21,22).
What are the key properties of 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 336.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diamino-2-prop-2-ynylsulfanyl-5-pyridin-3-yl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 5295384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).