methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate

C27H26N6O5 — CID 123552130

IUPACmethyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C2CC2)c(=O)n3C2CC2)cn1
InChIInChI=1S/C27H26N6O5/c1-38-26(36)20(13-15-5-3-2-4-6-15)29-24(34)19-12-7-16(14-28-19)22-30-21-23(31-22)32(17-8-9-17)27(37)33(25(21)35)18-10-11-18/h2-7,12,14,17-18,20H,8-11,13H2,1H3,(H,29,34)(H,30,31)
InChIKeyDEBGHZPESOILKH-UHFFFAOYSA-N
MW514.54 g/mol
LogP2.13
Rot. Bonds8

About methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 123552130) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID123552130
Molecular FormulaC27H26N6O5
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC Namemethyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C2CC2)c(=O)n3C2CC2)cn1
InChIInChI=1S/C27H26N6O5/c1-38-26(36)20(13-15-5-3-2-4-6-15)29-24(34)19-12-7-16(14-28-19)22-30-21-23(31-22)32(17-8-9-17)27(37)33(25(21)35)18-10-11-18/h2-7,12,14,17-18,20H,8-11,13H2,1H3,(H,29,34)(H,30,31)
InChIKeyDEBGHZPESOILKH-UHFFFAOYSA-N
XLogP2.13
TPSA140.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

Ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate
CID 58548215
Atl802
CID 24780383
4-(3-cyclopropylmorpholin-4-yl)-N-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137638337
N-ethyl-4-(3-phenylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137650313
methyl 2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzoyl]amino]acetate
CID 14000460
methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate
CID 90682808
Methyl 8-[[5-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]amino]-8-oxooctanoate
CID 137655899
N-cyclohexyl-2-[(3-fluorobenzoyl)amino]-6-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 155541619
N-cyclohexyl-2-[(4-methylbenzoyl)amino]imidazo[1,2-a]pyridine-3-carboxamide
CID 155566036
N-[3-(cyclopropylcarbamoyl)phenyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 9362946
(2S)-2-[[2-[3-(1H-imidazol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 44592879
N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 89827510

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate (CID 123552130) is methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C2CC2)c(=O)n3C2CC2)cn1.
What is the InChIKey of methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is DEBGHZPESOILKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5/c1-38-26(36)20(13-15-5-3-2-4-6-15)29-24(34)19-12-7-16(14-28-19)22-30-21-23(31-22)32(17-8-9-17)27(37)33(25(21)35)18-10-11-18/h2-7,12,14,17-18,20H,8-11,13H2,1H3,(H,29,34)(H,30,31).
What are the key properties of methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 514.54 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)pyridine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 123552130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).