1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide

C44H45F2N9O3 — CID 139529746

About 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide

1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 139529746) has the molecular formula C44H45F2N9O3 and a molecular weight of 785.90 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide
• PubChem CID: 139529746
• Molecular Formula: C44H45F2N9O3
• Molecular Weight: 785.90 g/mol
• Exact Mass: 785.36
• IUPAC Name: 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide
• SMILES: Cc1c(Nc2nc(C(F)F)nc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)N(C)C)CC4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C44H45F2N9O3/c1-25-32(7-5-9-34(25)43-51-37-18-27(17-30(20-47)39(37)58-43)22-54-14-11-29(12-15-54)44(57)53(3)4)33-8-6-10-35(26(33)2)49-41-38-36(50-42(52-41)40(45)46)19-28(21-48-38)23-55-16-13-31(56)24-55/h5-10,17-19,21,29,31,40,56H,11-16,22-24H2,1-4H3,(H,49,50,52)
• InChIKey: XVDUIQVEXAEQBB-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 147.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.90
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide?

The IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide (CID 139529746) is 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide?

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

What is the InChIKey of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide?

The InChIKey is XVDUIQVEXAEQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F2N9O3/c1-25-32(7-5-9-34(25)43-51-37-18-27(17-30(20-47)39(37)58-43)22-54-14-11-29(12-15-54)44(57)53(3)4)33-8-6-10-35(26(33)2)49-41-38-36(50-42(52-41)40(45)46)19-28(21-48-38)23-55-16-13-31(56)24-55/h5-10,17-19,21,29,31,40,56H,11-16,22-24H2,1-4H3,(H,49,50,52).

What are the key properties of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide?

1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 785.90 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 139529746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).