methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate

C28H29N5O2 — CID 129244905

IUPACmethyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1cnc2c(Nc3cccc(-c4ccccc4)c3C)ncnc2c1
InChIInChI=1S/C28H29N5O2/c1-19-22(21-9-4-3-5-10-21)11-8-12-23(19)32-27-26-24(30-18-31-27)15-20(16-29-26)17-33-14-7-6-13-25(33)28(34)35-2/h3-5,8-12,15-16,18,25H,6-7,13-14,17H2,1-2H3,(H,30,31,32)
InChIKeyVSOVJRPUFDFCBO-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.27
Rot. Bonds6

About methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate

methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate (PubChem CID 129244905) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate
PubChem CID129244905
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Namemethyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1cnc2c(Nc3cccc(-c4ccccc4)c3C)ncnc2c1
InChIInChI=1S/C28H29N5O2/c1-19-22(21-9-4-3-5-10-21)11-8-12-23(19)32-27-26-24(30-18-31-27)15-20(16-29-26)17-33-14-7-6-13-25(33)28(34)35-2/h3-5,8-12,15-16,18,25H,6-7,13-14,17H2,1-2H3,(H,30,31,32)
InChIKeyVSOVJRPUFDFCBO-UHFFFAOYSA-N
XLogP5.27
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate
CID 129273389
1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
CID 146304467
1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropylamino)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
CID 146304591
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 129137982
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol
CID 135148151
1-[[8-[2-methyl-3-[2-methyl-3-[(E)-4-morpholin-4-ylbut-1-enyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
CID 146304538
1-[[8-[3-[2-cyano-3-(3-morpholin-4-ylpropoxy)phenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
CID 146304581
1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167006153
(2S)-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]piperidine-2-carboxylic acid
CID 135148064
1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-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-2-carboxylic acid
CID 167437007

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate (CID 129244905) is methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1cnc2c(Nc3cccc(-c4ccccc4)c3C)ncnc2c1.
What is the InChIKey of methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate?
The InChIKey is VSOVJRPUFDFCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-19-22(21-9-4-3-5-10-21)11-8-12-23(19)32-27-26-24(30-18-31-27)15-20(16-29-26)17-33-14-7-6-13-25(33)28(34)35-2/h3-5,8-12,15-16,18,25H,6-7,13-14,17H2,1-2H3,(H,30,31,32).
What are the key properties of methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate?
methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 129244905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).