8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one

C21H29N5O3S — CID 134247683

IUPAC8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one
SMILESC=CCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C21H29N5O3S/c1-3-6-15-13-16-14-22-21(23-17-9-11-25(12-10-17)30(2,28)29)24-19(16)26(20(15)27)18-7-4-5-8-18/h3,13-14,17-18H,1,4-12H2,2H3,(H,22,23,24)
InChIKeyRXUJBLPCBMQLFI-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.47
Rot. Bonds6

About 8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 134247683) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one
PubChem CID134247683
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one
SMILESC=CCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C21H29N5O3S/c1-3-6-15-13-16-14-22-21(23-17-9-11-25(12-10-17)30(2,28)29)24-19(16)26(20(15)27)18-7-4-5-8-18/h3,13-14,17-18H,1,4-12H2,2H3,(H,22,23,24)
InChIKeyRXUJBLPCBMQLFI-UHFFFAOYSA-N
XLogP2.47
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one (CID 134247683) is 8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one is C=CCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RXUJBLPCBMQLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-3-6-15-13-16-14-22-21(23-17-9-11-25(12-10-17)30(2,28)29)24-19(16)26(20(15)27)18-7-4-5-8-18/h3,13-14,17-18H,1,4-12H2,2H3,(H,22,23,24).
What are the key properties of 8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 431.56 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6-prop-2-enylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 134247683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).