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]piperidine-4-carboxylic acid

C43H44N8O4 — CID 139529756

IUPAC1-[[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]piperidine-4-carboxylic acid
SMILESCc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CCC(C(=O)O)CC6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CC[C@@](C)(O)C3)cc2n1
InChIInChI=1S/C43H44N8O4/c1-25-32(7-5-9-34(25)41-49-37-18-28(17-31(20-44)39(37)55-41)22-50-14-11-30(12-15-50)42(52)53)33-8-6-10-35(26(33)2)48-40-38-36(46-27(3)47-40)19-29(21-45-38)23-51-16-13-43(4,54)24-51/h5-10,17-19,21,30,54H,11-16,22-24H2,1-4H3,(H,52,53)(H,46,47,48)/t43-/m1/s1
InChIKeyFGVCQETUXBHOKS-VZUYHUTRSA-N
MW736.88 g/mol
LogP7.29
Rot. Bonds9

About 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]piperidine-4-carboxylic acid

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]piperidine-4-carboxylic acid (PubChem CID 139529756) has the molecular formula C43H44N8O4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 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]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[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]piperidine-4-carboxylic acid
PubChem CID139529756
Molecular FormulaC43H44N8O4
Molecular Weight736.88 g/mol
Exact Mass736.35
IUPAC Name1-[[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]piperidine-4-carboxylic acid
SMILESCc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CCC(C(=O)O)CC6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CC[C@@](C)(O)C3)cc2n1
InChIInChI=1S/C43H44N8O4/c1-25-32(7-5-9-34(25)41-49-37-18-28(17-31(20-44)39(37)55-41)22-50-14-11-30(12-15-50)42(52)53)33-8-6-10-35(26(33)2)48-40-38-36(46-27(3)47-40)19-29(21-45-38)23-51-16-13-43(4,54)24-51/h5-10,17-19,21,30,54H,11-16,22-24H2,1-4H3,(H,52,53)(H,46,47,48)/t43-/m1/s1
InChIKeyFGVCQETUXBHOKS-VZUYHUTRSA-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 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]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]piperidine-4-carboxylic acid?
The IUPAC name of 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]piperidine-4-carboxylic acid (CID 139529756) is 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]piperidine-4-carboxylic acid.
What is the SMILES notation for 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]piperidine-4-carboxylic acid?
The canonical SMILES for 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]piperidine-4-carboxylic acid is Cc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CCC(C(=O)O)CC6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CC[C@@](C)(O)C3)cc2n1.
What is the InChIKey of 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]piperidine-4-carboxylic acid?
The InChIKey is FGVCQETUXBHOKS-VZUYHUTRSA-N. The full InChI is InChI=1S/C43H44N8O4/c1-25-32(7-5-9-34(25)41-49-37-18-28(17-31(20-44)39(37)55-41)22-50-14-11-30(12-15-50)42(52)53)33-8-6-10-35(26(33)2)48-40-38-36(46-27(3)47-40)19-29(21-45-38)23-51-16-13-43(4,54)24-51/h5-10,17-19,21,30,54H,11-16,22-24H2,1-4H3,(H,52,53)(H,46,47,48)/t43-/m1/s1.
What are the key properties of 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]piperidine-4-carboxylic acid?
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]piperidine-4-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 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 139529756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).