N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C22H22N8O3 — CID 70649587

IUPACN-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1cc(NC(C)=O)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C22H22N8O3/c1-12(31)27-14-5-6-17(16(7-14)21(32)23-2)30-22(33)19-20(28-15-8-24-11-25-9-15)26-10-18(29-19)13-3-4-13/h5-11,13H,3-4H2,1-2H3,(H,23,32)(H,26,28)(H,27,31)(H,30,33)
InChIKeyNOUAWRURFSBJAD-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.46
Rot. Bonds7

About N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 70649587) has the molecular formula C22H22N8O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID70649587
Molecular FormulaC22H22N8O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC NameN-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1cc(NC(C)=O)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C22H22N8O3/c1-12(31)27-14-5-6-17(16(7-14)21(32)23-2)30-22(33)19-20(28-15-8-24-11-25-9-15)26-10-18(29-19)13-3-4-13/h5-11,13H,3-4H2,1-2H3,(H,23,32)(H,26,28)(H,27,31)(H,30,33)
InChIKeyNOUAWRURFSBJAD-UHFFFAOYSA-N
XLogP2.46
TPSA150.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 70649587) is N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1cc(NC(C)=O)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is NOUAWRURFSBJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3/c1-12(31)27-14-5-6-17(16(7-14)21(32)23-2)30-22(33)19-20(28-15-8-24-11-25-9-15)26-10-18(29-19)13-3-4-13/h5-11,13H,3-4H2,1-2H3,(H,23,32)(H,26,28)(H,27,31)(H,30,33).
What are the key properties of N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 70649587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).