1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

C41H41N9O3 — CID 139551705

IUPAC1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1c(Nc2nc(N)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H41N9O3/c1-24-30(7-5-9-32(24)39-46-35-18-26(17-29(20-42)37(35)53-39)22-50-15-11-28(12-16-50)40(51)52)31-8-6-10-33(25(31)2)45-38-36-34(47-41(43)48-38)19-27(21-44-36)23-49-13-3-4-14-49/h5-10,17-19,21,28H,3-4,11-16,22-23H2,1-2H3,(H,51,52)(H3,43,45,47,48)
InChIKeyKQRSSYZKFTZJBK-UHFFFAOYSA-N
MW707.84 g/mol
LogP7.21
Rot. Bonds9

About 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 139551705) has the molecular formula C41H41N9O3 and a molecular weight of 707.84 g/mol. Its IUPAC name is 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID139551705
Molecular FormulaC41H41N9O3
Molecular Weight707.84 g/mol
Exact Mass707.33
IUPAC Name1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1c(Nc2nc(N)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H41N9O3/c1-24-30(7-5-9-32(24)39-46-35-18-26(17-29(20-42)37(35)53-39)22-50-15-11-28(12-16-50)40(51)52)31-8-6-10-33(25(31)2)45-38-36-34(47-41(43)48-38)19-27(21-44-36)23-49-13-3-4-14-49/h5-10,17-19,21,28H,3-4,11-16,22-23H2,1-2H3,(H,51,52)(H3,43,45,47,48)
InChIKeyKQRSSYZKFTZJBK-UHFFFAOYSA-N
XLogP7.21
TPSA170.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.84
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 139551793
1-[[7-cyano-2-[3-[3-[[2-(hydroxymethyl)-7-[[(3S)-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-carboxylic acid
CID 139537507
1-[[7-cyano-2-[3-[3-[[7-[(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-carboxylic acid
CID 135147828
1-[[7-cyano-2-[3-[3-[[7-[(1-hydroxypropan-2-ylamino)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 139529792
1-[[7-cyano-2-[3-[3-[[7-[(2-hydroxypropylamino)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 139529815
2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 167062518
2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 155053904
1-[[7-cyano-2-[3-[3-[[7-[(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 139529745
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147787
2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135148859
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;dihydrobromide
CID 155794534
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148485

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 139551705) is 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is Cc1c(Nc2nc(N)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C.
What is the InChIKey of 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is KQRSSYZKFTZJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N9O3/c1-24-30(7-5-9-32(24)39-46-35-18-26(17-29(20-42)37(35)53-39)22-50-15-11-28(12-16-50)40(51)52)31-8-6-10-33(25(31)2)45-38-36-34(47-41(43)48-38)19-27(21-44-36)23-49-13-3-4-14-49/h5-10,17-19,21,28H,3-4,11-16,22-23H2,1-2H3,(H,51,52)(H3,43,45,47,48).
What are the key properties of 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 707.84 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139551705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).