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

C21H18N8O2 — CID 58548329

IUPACN-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1cc(C#N)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C21H18N8O2/c1-23-20(30)15-6-12(7-22)2-5-16(15)29-21(31)18-19(27-14-8-24-11-25-9-14)26-10-17(28-18)13-3-4-13/h2,5-6,8-11,13H,3-4H2,1H3,(H,23,30)(H,26,27)(H,29,31)
InChIKeyXQMRSPWRUXBEHU-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.37
Rot. Bonds6

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

N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548329) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548329
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC NameN-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1cc(C#N)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C21H18N8O2/c1-23-20(30)15-6-12(7-22)2-5-16(15)29-21(31)18-19(27-14-8-24-11-25-9-14)26-10-17(28-18)13-3-4-13/h2,5-6,8-11,13H,3-4H2,1H3,(H,23,30)(H,26,27)(H,29,31)
InChIKeyXQMRSPWRUXBEHU-UHFFFAOYSA-N
XLogP2.37
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
3-[4-[[6-Cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoic acid
CID 58548211
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

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548329) is N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1cc(C#N)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is XQMRSPWRUXBEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-23-20(30)15-6-12(7-22)2-5-16(15)29-21(31)18-19(27-14-8-24-11-25-9-14)26-10-17(28-18)13-3-4-13/h2,5-6,8-11,13H,3-4H2,1H3,(H,23,30)(H,26,27)(H,29,31).
What are the key properties of N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).