2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C25H36N8O4S — CID 166904299

About 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166904299) has the molecular formula C25H36N8O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 166904299
• Molecular Formula: C25H36N8O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.26
• IUPAC Name: 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• SMILES: CN(C)CC1CN(S(=O)(=O)N2CCC(Nc3ncc4cc(C#N)c(=O)n([C@@H]5CCC[C@@]5(C)O)c4n3)CC2)C1
• InChI: InChI=1S/C25H36N8O4S/c1-25(35)8-4-5-21(25)33-22-19(11-18(12-26)23(33)34)13-27-24(29-22)28-20-6-9-31(10-7-20)38(36,37)32-15-17(16-32)14-30(2)3/h11,13,17,20-21,35H,4-10,14-16H2,1-3H3,(H,27,28,29)/t21-,25-/m1/s1
• InChIKey: OUCUOUNRDBHXBJ-PXDATVDWSA-N
• XLogP: 0.75
• TPSA: 147.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 166904299) is 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CN(C)CC1CN(S(=O)(=O)N2CCC(Nc3ncc4cc(C#N)c(=O)n([C@@H]5CCC[C@@]5(C)O)c4n3)CC2)C1.

What is the InChIKey of 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is OUCUOUNRDBHXBJ-PXDATVDWSA-N. The full InChI is InChI=1S/C25H36N8O4S/c1-25(35)8-4-5-21(25)33-22-19(11-18(12-26)23(33)34)13-27-24(29-22)28-20-6-9-31(10-7-20)38(36,37)32-15-17(16-32)14-30(2)3/h11,13,17,20-21,35H,4-10,14-16H2,1-3H3,(H,27,28,29)/t21-,25-/m1/s1.

What are the key properties of 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 544.68 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166904299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).