3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid

C45H45F2N9O5 — CID 139529741

About 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid

3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 139529741) has the molecular formula C45H45F2N9O5 and a molecular weight of 829.91 g/mol. Its IUPAC name is 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 139529741
• Molecular Formula: C45H45F2N9O5
• Molecular Weight: 829.91 g/mol
• Exact Mass: 829.35
• IUPAC Name: 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid
• SMILES: Cc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)NCCC(=O)O)CC4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C45H45F2N9O5/c1-25-32(33-6-4-8-35(26(33)2)51-42-39-36(52-43(54-42)41(46)47)19-28(21-50-39)23-56-16-12-31(57)24-56)5-3-7-34(25)45-53-37-18-27(17-30(20-48)40(37)61-45)22-55-14-10-29(11-15-55)44(60)49-13-9-38(58)59/h3-8,17-19,21,29,31,41,57H,9-16,22-24H2,1-2H3,(H,49,60)(H,58,59)(H,51,52,54)/t31-/m1/s1
• InChIKey: GHBGQTAUMDJSNG-WJOKGBTCSA-N
• XLogP: 7.04
• TPSA: 193.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.91
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid (CID 139529741) is 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)NCCC(=O)O)CC4)cc(C#N)c3o2)c1C.

What is the InChIKey of 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is GHBGQTAUMDJSNG-WJOKGBTCSA-N. The full InChI is InChI=1S/C45H45F2N9O5/c1-25-32(33-6-4-8-35(26(33)2)51-42-39-36(52-43(54-42)41(46)47)19-28(21-50-39)23-56-16-12-31(57)24-56)5-3-7-34(25)45-53-37-18-27(17-30(20-48)40(37)61-45)22-55-14-10-29(11-15-55)44(60)49-13-9-38(58)59/h3-8,17-19,21,29,31,41,57H,9-16,22-24H2,1-2H3,(H,49,60)(H,58,59)(H,51,52,54)/t31-/m1/s1.

What are the key properties of 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid?

3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 829.91 g/mol, XLogP of 7.04, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139529741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).