2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone

C37H36ClF2N7O2 — CID 167666424

About 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone

2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone (PubChem CID 167666424) has the molecular formula C37H36ClF2N7O2 and a molecular weight of 684.19 g/mol. Its IUPAC name is 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone
• PubChem CID: 167666424
• Molecular Formula: C37H36ClF2N7O2
• Molecular Weight: 684.19 g/mol
• Exact Mass: 683.26
• IUPAC Name: 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone
• SMILES: Cc1cc(C(=O)Cc2cccc(-c3cccc(Nc4nc(C(F)F)nc5cc(CN6CC[C@@H](O)C6)cnc45)c3C)c2Cl)nc2c1CCNC2
• InChI: InChI=1S/C37H36ClF2N7O2/c1-20-13-29(43-31-17-41-11-9-25(20)31)32(49)15-23-5-3-7-27(33(23)38)26-6-4-8-28(21(26)2)44-36-34-30(45-37(46-36)35(39)40)14-22(16-42-34)18-47-12-10-24(48)19-47/h3-8,13-14,16,24,35,41,48H,9-12,15,17-19H2,1-2H3,(H,44,45,46)/t24-/m1/s1
• InChIKey: GGZZQZQHTFQMPN-XMMPIXPASA-N
• XLogP: 6.68
• TPSA: 116.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.19
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone?

The IUPAC name of 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone (CID 167666424) is 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone.

What is the SMILES notation for 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone?

The canonical SMILES for 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone is Cc1cc(C(=O)Cc2cccc(-c3cccc(Nc4nc(C(F)F)nc5cc(CN6CC[C@@H](O)C6)cnc45)c3C)c2Cl)nc2c1CCNC2.

What is the InChIKey of 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone?

The InChIKey is GGZZQZQHTFQMPN-XMMPIXPASA-N. The full InChI is InChI=1S/C37H36ClF2N7O2/c1-20-13-29(43-31-17-41-11-9-25(20)31)32(49)15-23-5-3-7-27(33(23)38)26-6-4-8-28(21(26)2)44-36-34-30(45-37(46-36)35(39)40)14-22(16-42-34)18-47-12-10-24(48)19-47/h3-8,13-14,16,24,35,41,48H,9-12,15,17-19H2,1-2H3,(H,44,45,46)/t24-/m1/s1.

What are the key properties of 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone?

2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone has a molecular weight of 684.19 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone is sourced from PubChem (CID 167666424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).