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

C22H23N7O2 — CID 58548328

IUPAC6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)ccc(C)c1C
InChIInChI=1S/C22H23N7O2/c1-12-4-7-16(18(13(12)2)21(30)23-3)29-22(31)19-20(27-15-8-24-11-25-9-15)26-10-17(28-19)14-5-6-14/h4,7-11,14H,5-6H2,1-3H3,(H,23,30)(H,26,27)(H,29,31)
InChIKeyIVVVCXJANPATHC-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.12
Rot. Bonds6

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

6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548328) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548328
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)ccc(C)c1C
InChIInChI=1S/C22H23N7O2/c1-12-4-7-16(18(13(12)2)21(30)23-3)29-22(31)19-20(27-15-8-24-11-25-9-15)26-10-17(28-19)14-5-6-14/h4,7-11,14H,5-6H2,1-3H3,(H,23,30)(H,26,27)(H,29,31)
InChIKeyIVVVCXJANPATHC-UHFFFAOYSA-N
XLogP3.12
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548328) is 6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)ccc(C)c1C.
What is the InChIKey of 6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is IVVVCXJANPATHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-12-4-7-16(18(13(12)2)21(30)23-3)29-22(31)19-20(27-15-8-24-11-25-9-15)26-10-17(28-19)14-5-6-14/h4,7-11,14H,5-6H2,1-3H3,(H,23,30)(H,26,27)(H,29,31).
What are the key properties of 6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[3,4-dimethyl-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).