3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid

C23H23N7O4 — CID 58548211

IUPAC3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid
SMILESCNC(=O)c1cc(CCC(=O)O)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C23H23N7O4/c1-24-22(33)16-8-13(3-7-19(31)32)2-6-17(16)30-23(34)20-21(28-15-9-25-12-26-10-15)27-11-18(29-20)14-4-5-14/h2,6,8-12,14H,3-5,7H2,1H3,(H,24,33)(H,27,28)(H,30,34)(H,31,32)
InChIKeyDBNDSDTWULRLLN-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.52
Rot. Bonds9

About 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid

3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid (PubChem CID 58548211) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid
PubChem CID58548211
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid
SMILESCNC(=O)c1cc(CCC(=O)O)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C23H23N7O4/c1-24-22(33)16-8-13(3-7-19(31)32)2-6-17(16)30-23(34)20-21(28-15-9-25-12-26-10-15)27-11-18(29-20)14-4-5-14/h2,6,8-12,14H,3-5,7H2,1H3,(H,24,33)(H,27,28)(H,30,34)(H,31,32)
InChIKeyDBNDSDTWULRLLN-UHFFFAOYSA-N
XLogP2.52
TPSA159.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic 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

6-cyclopropyl-N-[2-(dimethylcarbamoyl)-3-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548152
6-cyclopropyl-N-[5-fluoro-2-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548190
6-cyclopropyl-N-[2-[(2-hydroxy-2-methylpropyl)carbamoyl]-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548204
Ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate
CID 58548215
N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548219
6-cyclopropyl-N-[4-fluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548285
6-cyclopropyl-N-[4,5-difluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548299
6-cyclopropyl-N-[3,5-difluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548325
6-cyclopropyl-N-[5-fluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548376
N-[4-cyano-2-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548395
6-cyclopropyl-N-[6-ethyl-2-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548416
N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 70649587

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid (CID 58548211) is 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid is CNC(=O)c1cc(CCC(=O)O)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid?
The InChIKey is DBNDSDTWULRLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-24-22(33)16-8-13(3-7-19(31)32)2-6-17(16)30-23(34)20-21(28-15-9-25-12-26-10-15)27-11-18(29-20)14-4-5-14/h2,6,8-12,14H,3-5,7H2,1H3,(H,24,33)(H,27,28)(H,30,34)(H,31,32).
What are the key properties of 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid?
3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid has a molecular weight of 461.48 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid is sourced from PubChem (CID 58548211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).