6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C21H20FN7O2 — CID 58548382

IUPAC6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(F)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C21H20FN7O2/c1-29(2)21(31)15-6-5-13(22)7-16(15)28-20(30)18-19(26-14-8-23-11-24-9-14)25-10-17(27-18)12-3-4-12/h5-12H,3-4H2,1-2H3,(H,25,26)(H,28,30)
InChIKeyJBOQHOUAWVICDH-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.98
Rot. Bonds6

About 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548382) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548382
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(F)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C21H20FN7O2/c1-29(2)21(31)15-6-5-13(22)7-16(15)28-20(30)18-19(26-14-8-23-11-24-9-14)25-10-17(27-18)12-3-4-12/h5-12H,3-4H2,1-2H3,(H,25,26)(H,28,30)
InChIKeyJBOQHOUAWVICDH-UHFFFAOYSA-N
XLogP2.98
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548382) is 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CN(C)C(=O)c1ccc(F)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is JBOQHOUAWVICDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-29(2)21(31)15-6-5-13(22)7-16(15)28-20(30)18-19(26-14-8-23-11-24-9-14)25-10-17(27-18)12-3-4-12/h5-12H,3-4H2,1-2H3,(H,25,26)(H,28,30).
What are the key properties of 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).