2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H35N9O — CID 140643883

About 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643883) has the molecular formula C19H35N9O and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140643883
• Molecular Formula: C19H35N9O
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.30
• IUPAC Name: 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(CC#N)CNC23)CC1
• InChI: InChI=1S/C19H35N9O/c1-26-6-8-27(9-7-26)15-3-5-22-11-14(15)24-19(29)16-17(21)25-28-12-13(2-4-20)10-23-18(16)28/h13-18,22-23,25H,2-3,5-12,21H2,1H3,(H,24,29)
• InChIKey: NBQGLFLXOMXKRG-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 124.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643883) is 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(CC#N)CNC23)CC1.

What is the InChIKey of 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NBQGLFLXOMXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N9O/c1-26-6-8-27(9-7-26)15-3-5-22-11-14(15)24-19(29)16-17(21)25-28-12-13(2-4-20)10-23-18(16)28/h13-18,22-23,25H,2-3,5-12,21H2,1H3,(H,24,29).

What are the key properties of 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 405.55 g/mol, XLogP of -2.74, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).