8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

C19H23N7O4S — CID 164925722

IUPAC8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(NC3CCOC3)nc2n1CCCS(=O)(=O)n1cnc(C2CC2)n1
InChIInChI=1S/C19H23N7O4S/c27-16-5-4-14-10-20-19(22-15-6-8-30-11-15)23-18(14)25(16)7-1-9-31(28,29)26-12-21-17(24-26)13-2-3-13/h4-5,10,12-13,15H,1-3,6-9,11H2,(H,20,22,23)
InChIKeyOWIALSBFGWMHBF-UHFFFAOYSA-N
MW445.51 g/mol
LogP0.73
Rot. Bonds8

About 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925722) has the molecular formula C19H23N7O4S and a molecular weight of 445.51 g/mol. Its IUPAC name is 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID164925722
Molecular FormulaC19H23N7O4S
Molecular Weight445.51 g/mol
Exact Mass445.15
IUPAC Name8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(NC3CCOC3)nc2n1CCCS(=O)(=O)n1cnc(C2CC2)n1
InChIInChI=1S/C19H23N7O4S/c27-16-5-4-14-10-20-19(22-15-6-8-30-11-15)23-18(14)25(16)7-1-9-31(28,29)26-12-21-17(24-26)13-2-3-13/h4-5,10,12-13,15H,1-3,6-9,11H2,(H,20,22,23)
InChIKeyOWIALSBFGWMHBF-UHFFFAOYSA-N
XLogP0.73
TPSA133.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 164925722) is 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(NC3CCOC3)nc2n1CCCS(=O)(=O)n1cnc(C2CC2)n1.
What is the InChIKey of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OWIALSBFGWMHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4S/c27-16-5-4-14-10-20-19(22-15-6-8-30-11-15)23-18(14)25(16)7-1-9-31(28,29)26-12-21-17(24-26)13-2-3-13/h4-5,10,12-13,15H,1-3,6-9,11H2,(H,20,22,23).
What are the key properties of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?
8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 445.51 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).