N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C20H25N11O2 — CID 54760942

About N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 54760942) has the molecular formula C20H25N11O2 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
• PubChem CID: 54760942
• Molecular Formula: C20H25N11O2
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.22
• IUPAC Name: N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
• SMILES: CNC(=O)c1c(NC(=O)c2nc(N3CCN(C)CC3)cnc2Nc2cncnc2)cnn1C
• InChI: InChI=1S/C20H25N11O2/c1-21-20(33)17-14(10-25-30(17)3)27-19(32)16-18(26-13-8-22-12-23-9-13)24-11-15(28-16)31-6-4-29(2)5-7-31/h8-12H,4-7H2,1-3H3,(H,21,33)(H,24,26)(H,27,32)
• InChIKey: AAQKHBVPOQJDPA-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 146.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

The IUPAC name of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 54760942) is N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

The canonical SMILES for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1c(NC(=O)c2nc(N3CCN(C)CC3)cnc2Nc2cncnc2)cnn1C.

What is the InChIKey of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

The InChIKey is AAQKHBVPOQJDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N11O2/c1-21-20(33)17-14(10-25-30(17)3)27-19(32)16-18(26-13-8-22-12-23-9-13)24-11-15(28-16)31-6-4-29(2)5-7-31/h8-12H,4-7H2,1-3H3,(H,21,33)(H,24,26)(H,27,32).

What are the key properties of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 54760942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).