6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C20H20N6O3S — CID 165415225

IUPAC6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cc1
InChIInChI=1S/C20H20N6O3S/c1-30(28,29)16-6-2-13(3-7-16)8-24-20(27)18-19(25-15-9-21-12-22-10-15)23-11-17(26-18)14-4-5-14/h2-3,6-7,9-12,14H,4-5,8H2,1H3,(H,23,25)(H,24,27)
InChIKeyLXLOLGMMFUEQLX-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.22
Rot. Bonds7

About 6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 165415225) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID165415225
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cc1
InChIInChI=1S/C20H20N6O3S/c1-30(28,29)16-6-2-13(3-7-16)8-24-20(27)18-19(25-15-9-21-12-22-10-15)23-11-17(26-18)14-4-5-14/h2-3,6-7,9-12,14H,4-5,8H2,1H3,(H,23,25)(H,24,27)
InChIKeyLXLOLGMMFUEQLX-UHFFFAOYSA-N
XLogP2.22
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 165415225) is 6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cc1.
What is the InChIKey of 6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is LXLOLGMMFUEQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-30(28,29)16-6-2-13(3-7-16)8-24-20(27)18-19(25-15-9-21-12-22-10-15)23-11-17(26-18)14-4-5-14/h2-3,6-7,9-12,14H,4-5,8H2,1H3,(H,23,25)(H,24,27).
What are the key properties of 6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 165415225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).