ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

C42H43ClF2N6O4 — CID 167374570

About ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (PubChem CID 167374570) has the molecular formula C42H43ClF2N6O4 and a molecular weight of 769.29 g/mol. Its IUPAC name is ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
• PubChem CID: 167374570
• Molecular Formula: C42H43ClF2N6O4
• Molecular Weight: 769.29 g/mol
• Exact Mass: 768.30
• IUPAC Name: ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
• SMILES: CCOC(=O)C1CN([C@H]2CCc3cc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4Cl)cc(OC)c32)C1
• InChI: InChI=1S/C42H43ClF2N6O4/c1-4-55-42(53)27-20-51(21-27)34-12-11-25-16-26(17-35(54-3)36(25)34)30-8-5-9-31(37(30)43)29-7-6-10-32(23(29)2)47-40-38-33(48-41(49-40)39(44)45)15-24(18-46-38)19-50-14-13-28(52)22-50/h5-10,15-18,27-28,34,39,52H,4,11-14,19-22H2,1-3H3,(H,47,48,49)/t28-,34+/m1/s1
• InChIKey: SWWNIFZMPUVEKZ-MYVCOICNSA-N
• XLogP: 8.06
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.29
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?

The IUPAC name of ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (CID 167374570) is ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?

The canonical SMILES for ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is CCOC(=O)C1CN([C@H]2CCc3cc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4Cl)cc(OC)c32)C1.

What is the InChIKey of ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?

The InChIKey is SWWNIFZMPUVEKZ-MYVCOICNSA-N. The full InChI is InChI=1S/C42H43ClF2N6O4/c1-4-55-42(53)27-20-51(21-27)34-12-11-25-16-26(17-35(54-3)36(25)34)30-8-5-9-31(37(30)43)29-7-6-10-32(23(29)2)47-40-38-33(48-41(49-40)39(44)45)15-24(18-46-38)19-50-14-13-28(52)22-50/h5-10,15-18,27-28,34,39,52H,4,11-14,19-22H2,1-3H3,(H,47,48,49)/t28-,34+/m1/s1.

What are the key properties of ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?

ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate has a molecular weight of 769.29 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is sourced from PubChem (CID 167374570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).