8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine

C39H52N12O8S3 — CID 167674624

About 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine

8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine (PubChem CID 167674624) has the molecular formula C39H52N12O8S3 and a molecular weight of 913.12 g/mol. Its IUPAC name is 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine.

Molecular Properties

• Compound Name: 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine
• PubChem CID: 167674624
• Molecular Formula: C39H52N12O8S3
• Molecular Weight: 913.12 g/mol
• Exact Mass: 912.32
• IUPAC Name: 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine
• SMILES: CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)CC1.CS(=O)(=O)c1ncc2cc(C#N)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C19H24N6O3S.C14H14N4O3S.C6H14N2O2S/c1-29(27,28)24-8-6-15(7-9-24)22-19-21-12-14-10-13(11-20)18(26)25(17(14)23-19)16-4-2-3-5-16;1-22(20,21)14-16-8-10-6-9(7-15)13(19)18(12(10)17-14)11-4-2-3-5-11;1-11(9,10)8-4-2-6(7)3-5-8/h10,12,15-16H,2-9H2,1H3,(H,21,22,23);6,8,11H,2-5H2,1H3;6H,2-5,7H2,1H3
• InChIKey: UQAOVMYZZOXKHG-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 290.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.12
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine?

The IUPAC name of 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine (CID 167674624) is 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine.

What is the SMILES notation for 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine?

The canonical SMILES for 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine is CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)CC1.CS(=O)(=O)c1ncc2cc(C#N)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine?

The InChIKey is UQAOVMYZZOXKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S.C14H14N4O3S.C6H14N2O2S/c1-29(27,28)24-8-6-15(7-9-24)22-19-21-12-14-10-13(11-20)18(26)25(17(14)23-19)16-4-2-3-5-16;1-22(20,21)14-16-8-10-6-9(7-15)13(19)18(12(10)17-14)11-4-2-3-5-11;1-11(9,10)8-4-2-6(7)3-5-8/h10,12,15-16H,2-9H2,1H3,(H,21,22,23);6,8,11H,2-5H2,1H3;6H,2-5,7H2,1H3.

What are the key properties of 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine?

8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine has a molecular weight of 913.12 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 167674624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).