2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile

C42H44N8O — CID 170040812

IUPAC2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CCC(C)C6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CCC(C)C3)cc2n1
InChIInChI=1S/C42H44N8O/c1-25-12-14-49(21-25)23-30-16-32(19-43)40-38(17-30)48-42(51-40)35-10-6-8-33(27(35)3)34-9-7-11-36(28(34)4)47-41-39-37(45-29(5)46-41)18-31(20-44-39)24-50-15-13-26(2)22-50/h6-11,16-18,20,25-26H,12-15,21-24H2,1-5H3,(H,45,46,47)
InChIKeyCNWCLBAQGPQKSP-UHFFFAOYSA-N
MW676.87 g/mol
LogP8.72
Rot. Bonds8

About 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile

2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 170040812) has the molecular formula C42H44N8O and a molecular weight of 676.87 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID170040812
Molecular FormulaC42H44N8O
Molecular Weight676.87 g/mol
Exact Mass676.36
IUPAC Name2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CCC(C)C6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CCC(C)C3)cc2n1
InChIInChI=1S/C42H44N8O/c1-25-12-14-49(21-25)23-30-16-32(19-43)40-38(17-30)48-42(51-40)35-10-6-8-33(27(35)3)34-9-7-11-36(28(34)4)47-41-39-37(45-29(5)46-41)18-31(20-44-39)24-50-15-13-26(2)22-50/h6-11,16-18,20,25-26H,12-15,21-24H2,1-5H3,(H,45,46,47)
InChIKeyCNWCLBAQGPQKSP-UHFFFAOYSA-N
XLogP8.72
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.87
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile with MolForge

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Related Compounds

2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
CID 175787370
2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
CID 174029644
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-[[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
2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
CID 175787394
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
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
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
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
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
2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 175787406
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (CID 170040812) is 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is Cc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CCC(C)C6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CCC(C)C3)cc2n1.
What is the InChIKey of 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is CNWCLBAQGPQKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N8O/c1-25-12-14-49(21-25)23-30-16-32(19-43)40-38(17-30)48-42(51-40)35-10-6-8-33(27(35)3)34-9-7-11-36(28(34)4)47-41-39-37(45-29(5)46-41)18-31(20-44-39)24-50-15-13-26(2)22-50/h6-11,16-18,20,25-26H,12-15,21-24H2,1-5H3,(H,45,46,47).
What are the key properties of 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 676.87 g/mol, XLogP of 8.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 170040812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).