2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile

C20H26N6O3S — CID 134247622

IUPAC2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(CC#N)c(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C20H26N6O3S/c1-30(28,29)25-10-7-16(8-11-25)23-20-22-13-15-12-14(6-9-21)19(27)26(18(15)24-20)17-4-2-3-5-17/h12-13,16-17H,2-8,10-11H2,1H3,(H,22,23,24)
InChIKeyIRIKLLIKMPLYCS-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.81
Rot. Bonds5

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

2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile (PubChem CID 134247622) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile
PubChem CID134247622
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(CC#N)c(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C20H26N6O3S/c1-30(28,29)25-10-7-16(8-11-25)23-20-22-13-15-12-14(6-9-21)19(27)26(18(15)24-20)17-4-2-3-5-17/h12-13,16-17H,2-8,10-11H2,1H3,(H,22,23,24)
InChIKeyIRIKLLIKMPLYCS-UHFFFAOYSA-N
XLogP1.81
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile?
The IUPAC name of 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile (CID 134247622) is 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile.
What is the SMILES notation for 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile?
The canonical SMILES for 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile is CS(=O)(=O)N1CCC(Nc2ncc3cc(CC#N)c(=O)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile?
The InChIKey is IRIKLLIKMPLYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-30(28,29)25-10-7-16(8-11-25)23-20-22-13-15-12-14(6-9-21)19(27)26(18(15)24-20)17-4-2-3-5-17/h12-13,16-17H,2-8,10-11H2,1H3,(H,22,23,24).
What are the key properties of 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile?
2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile has a molecular weight of 430.53 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile is sourced from PubChem (CID 134247622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).