3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one

C23H26ClFN6O3S — CID 167216724

About 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one

3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one (PubChem CID 167216724) has the molecular formula C23H26ClFN6O3S and a molecular weight of 521.02 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
• PubChem CID: 167216724
• Molecular Formula: C23H26ClFN6O3S
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.15
• IUPAC Name: 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c([nH]c2=O)CCN(CCF)C3)ncc1Cl
• InChI: InChI=1S/C23H26ClFN6O3S/c1-14(2)35(33,34)20-6-4-3-5-18(20)27-21-16(24)12-26-23(30-21)29-19-11-15-13-31(10-8-25)9-7-17(15)28-22(19)32/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,28,32)(H2,26,27,29,30)
• InChIKey: BLGAKKQINHETDQ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?

The IUPAC name of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one (CID 167216724) is 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one.

What is the SMILES notation for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?

The canonical SMILES for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c([nH]c2=O)CCN(CCF)C3)ncc1Cl.

What is the InChIKey of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?

The InChIKey is BLGAKKQINHETDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O3S/c1-14(2)35(33,34)20-6-4-3-5-18(20)27-21-16(24)12-26-23(30-21)29-19-11-15-13-31(10-8-25)9-7-17(15)28-22(19)32/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,28,32)(H2,26,27,29,30).

What are the key properties of 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one?

3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one has a molecular weight of 521.02 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 167216724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).