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

C21H22N8O2 — CID 58548397

IUPAC6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)N(C)C)n1
InChIInChI=1S/C21H22N8O2/c1-12-4-7-15(17(25-12)21(31)29(2)3)28-20(30)18-19(26-14-8-22-11-23-9-14)24-10-16(27-18)13-5-6-13/h4,7-11,13H,5-6H2,1-3H3,(H,24,26)(H,28,30)
InChIKeyKLOHLOQYPGBYBL-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.55
Rot. Bonds6

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

6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548397) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548397
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)N(C)C)n1
InChIInChI=1S/C21H22N8O2/c1-12-4-7-15(17(25-12)21(31)29(2)3)28-20(30)18-19(26-14-8-22-11-23-9-14)24-10-16(27-18)13-5-6-13/h4,7-11,13H,5-6H2,1-3H3,(H,24,26)(H,28,30)
InChIKeyKLOHLOQYPGBYBL-UHFFFAOYSA-N
XLogP2.55
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548397) is 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is Cc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)N(C)C)n1.
What is the InChIKey of 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is KLOHLOQYPGBYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-12-4-7-15(17(25-12)21(31)29(2)3)28-20(30)18-19(26-14-8-22-11-23-9-14)24-10-16(27-18)13-5-6-13/h4,7-11,13H,5-6H2,1-3H3,(H,24,26)(H,28,30).
What are the key properties of 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-methyl-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).