6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one

C24H24ClF2N9O — CID 142478253

About 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one

6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one (PubChem CID 142478253) has the molecular formula C24H24ClF2N9O and a molecular weight of 527.97 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one
• PubChem CID: 142478253
• Molecular Formula: C24H24ClF2N9O
• Molecular Weight: 527.97 g/mol
• Exact Mass: 527.18
• IUPAC Name: 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one
• SMILES: CC(Nc1cc(=O)n(C)c2ncc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)cc12)c1ncccn1
• InChI: InChI=1S/C24H24ClF2N9O/c1-14(20-28-6-3-7-29-20)32-18-11-19(37)35(2)22-16(18)10-15(12-30-22)33-21-17(25)13-31-23(34-21)36-8-4-24(26,27)5-9-36/h3,6-7,10-14,32H,4-5,8-9H2,1-2H3,(H,31,33,34)
• InChIKey: HHHZTZUAUILVLK-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.97
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one?

The IUPAC name of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one (CID 142478253) is 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one.

What is the SMILES notation for 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one?

The canonical SMILES for 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one is CC(Nc1cc(=O)n(C)c2ncc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)cc12)c1ncccn1.

What is the InChIKey of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one?

The InChIKey is HHHZTZUAUILVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N9O/c1-14(20-28-6-3-7-29-20)32-18-11-19(37)35(2)22-16(18)10-15(12-30-22)33-21-17(25)13-31-23(34-21)36-8-4-24(26,27)5-9-36/h3,6-7,10-14,32H,4-5,8-9H2,1-2H3,(H,31,33,34).

What are the key properties of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one?

6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one has a molecular weight of 527.97 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)-1,8-naphthyridin-2-one is sourced from PubChem (CID 142478253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).