(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

C31H36N8O4 — CID 142497999

IUPAC(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CCN(Cc3ccccc3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C31H36N8O4/c1-41-25-14-21(15-26(42-2)28(25)43-3)38-18-27(33-19-38)35-31-34-23-17-37(16-20-8-5-4-6-9-20)13-11-22(23)30(36-31)39-12-7-10-24(39)29(32)40/h4-6,8-9,14-15,18-19,24H,7,10-13,16-17H2,1-3H3,(H2,32,40)(H,34,35,36)/t24-/m0/s1
InChIKeyAMEVCFZVYIOQLJ-DEOSSOPVSA-N
MW584.68 g/mol
LogP3.44
Rot. Bonds10

About (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 142497999) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID142497999
Molecular FormulaC31H36N8O4
Molecular Weight584.68 g/mol
Exact Mass584.29
IUPAC Name(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CCN(Cc3ccccc3)C4)c2)cc(OC)c1OC
InChIInChI=1S/C31H36N8O4/c1-41-25-14-21(15-26(42-2)28(25)43-3)38-18-27(33-19-38)35-31-34-23-17-37(16-20-8-5-4-6-9-20)13-11-22(23)30(36-31)39-12-7-10-24(39)29(32)40/h4-6,8-9,14-15,18-19,24H,7,10-13,16-17H2,1-3H3,(H2,32,40)(H,34,35,36)/t24-/m0/s1
InChIKeyAMEVCFZVYIOQLJ-DEOSSOPVSA-N
XLogP3.44
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N*1*-{5-[2-(3,4,5-Trimethoxy-phenylamino)-pyrimidin-4-yl]-pyridin-2-yl}-ethane-1,2-diamine
CID 15550318
(3s)-N-(4-Methylbenzyl)-1-{2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}piperidine-3-Carboxamide
CID 56596558
3-{3-[(4-Methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16009029
[4-(6-Piperazin-1-yl-pyridin-3-yl)-pyrimidin-2-yl]-(3,4,5-trimethoxy-phenyl)-amine
CID 9888491
N4-Quinolin-3-yl-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10179293
N-(2-(dimethylamino)ethyl)-3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanamide
CID 11203157
4-[3,5-Dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-9-(2,6-dimethylphenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11365768
9-(2,6-Dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11785748
(S)-4-(6-(3-methylpiperazin-1-yl)pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 15550320
{4-[6-(3-Methyl-piperazin-1-yl)-pyridin-3-yl]-pyrimidin-2-yl}-(3,4,5-trimethoxy-phenyl)-amine
CID 18545605
[4-(6-[1,4]Diazepan-1-yl-pyridin-3-yl)-pyrimidin-2-yl]-(3,4,5-trimethoxy-phenyl)-amine
CID 18545623
4-(6-piperidin-1-yl-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 18545643

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 142497999) is (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CCN(Cc3ccccc3)C4)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is AMEVCFZVYIOQLJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-41-25-14-21(15-26(42-2)28(25)43-3)38-18-27(33-19-38)35-31-34-23-17-37(16-20-8-5-4-6-9-20)13-11-22(23)30(36-31)39-12-7-10-24(39)29(32)40/h4-6,8-9,14-15,18-19,24H,7,10-13,16-17H2,1-3H3,(H2,32,40)(H,34,35,36)/t24-/m0/s1.
What are the key properties of (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 584.68 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-benzyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142497999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).