(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid

C43H44N8O4 — CID 139529744

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@](C)(C(=O)O)C6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CC[C@](C)(O)C3)cc2n1
InChIInChI=1S/C43H44N8O4/c1-25-31(8-6-10-33(25)40-49-36-17-28(16-30(19-44)38(36)55-40)21-50-14-12-42(4,23-50)41(52)53)32-9-7-11-34(26(32)2)48-39-37-35(46-27(3)47-39)18-29(20-45-37)22-51-15-13-43(5,54)24-51/h6-11,16-18,20,54H,12-15,21-24H2,1-5H3,(H,52,53)(H,46,47,48)/t42-,43+/m1/s1
InChIKeyAJMVAOKZKQTANQ-QAZBPYKKSA-N
MW736.88 g/mol
LogP7.29
Rot. Bonds9

About (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 139529744) has the molecular formula C43H44N8O4 and a molecular weight of 736.88 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID139529744
Molecular FormulaC43H44N8O4
Molecular Weight736.88 g/mol
Exact Mass736.35
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@](C)(C(=O)O)C6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CC[C@](C)(O)C3)cc2n1
InChIInChI=1S/C43H44N8O4/c1-25-31(8-6-10-33(25)40-49-36-17-28(16-30(19-44)38(36)55-40)21-50-14-12-42(4,23-50)41(52)53)32-9-7-11-34(26(32)2)48-39-37-35(46-27(3)47-39)18-29(20-45-37)22-51-15-13-43(5,54)24-51/h6-11,16-18,20,54H,12-15,21-24H2,1-5H3,(H,52,53)(H,46,47,48)/t42-,43+/m1/s1
InChIKeyAJMVAOKZKQTANQ-QAZBPYKKSA-N
XLogP7.29
TPSA164.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-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-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid (CID 139529744) is (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid is Cc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@](C)(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-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AJMVAOKZKQTANQ-QAZBPYKKSA-N. The full InChI is InChI=1S/C43H44N8O4/c1-25-31(8-6-10-33(25)40-49-36-17-28(16-30(19-44)38(36)55-40)21-50-14-12-42(4,23-50)41(52)53)32-9-7-11-34(26(32)2)48-39-37-35(46-27(3)47-39)18-29(20-45-37)22-51-15-13-43(5,54)24-51/h6-11,16-18,20,54H,12-15,21-24H2,1-5H3,(H,52,53)(H,46,47,48)/t42-,43+/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 736.88 g/mol, XLogP of 7.29, 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-[[(3S)-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]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139529744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).