(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C42H42N8O4 — CID 139529763

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CC[C@@](C)(O)C3)cc2n1
InChIInChI=1S/C42H42N8O4/c1-24-31(7-5-9-33(24)40-48-36-16-27(15-30(18-43)38(36)54-40)20-49-13-11-29(22-49)41(51)52)32-8-6-10-34(25(32)2)47-39-37-35(45-26(3)46-39)17-28(19-44-37)21-50-14-12-42(4,53)23-50/h5-10,15-17,19,29,53H,11-14,20-23H2,1-4H3,(H,51,52)(H,45,46,47)/t29-,42-/m1/s1
InChIKeyRBIRYSWFJHPWOM-LIIBOVGXSA-N
MW722.85 g/mol
LogP6.90
Rot. Bonds9

About (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 139529763) has the molecular formula C42H42N8O4 and a molecular weight of 722.85 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID139529763
Molecular FormulaC42H42N8O4
Molecular Weight722.85 g/mol
Exact Mass722.33
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CC[C@@](C)(O)C3)cc2n1
InChIInChI=1S/C42H42N8O4/c1-24-31(7-5-9-33(24)40-48-36-16-27(15-30(18-43)38(36)54-40)20-49-13-11-29(22-49)41(51)52)32-8-6-10-34(25(32)2)47-39-37-35(45-26(3)46-39)17-28(19-44-37)21-50-14-12-42(4,53)23-50/h5-10,15-17,19,29,53H,11-14,20-23H2,1-4H3,(H,51,52)(H,45,46,47)/t29-,42-/m1/s1
InChIKeyRBIRYSWFJHPWOM-LIIBOVGXSA-N
XLogP6.90
TPSA164.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 139529763) is (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CC[C@@](C)(O)C3)cc2n1.
What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RBIRYSWFJHPWOM-LIIBOVGXSA-N. The full InChI is InChI=1S/C42H42N8O4/c1-24-31(7-5-9-33(24)40-48-36-16-27(15-30(18-43)38(36)54-40)20-49-13-11-29(22-49)41(51)52)32-8-6-10-34(25(32)2)47-39-37-35(45-26(3)46-39)17-28(19-44-37)21-50-14-12-42(4,53)23-50/h5-10,15-17,19,29,53H,11-14,20-23H2,1-4H3,(H,51,52)(H,45,46,47)/t29-,42-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 722.85 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139529763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).