2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H41ClFN9O2 — CID 140643743

About 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643743) has the molecular formula C23H41ClFN9O2 and a molecular weight of 530.09 g/mol. Its IUPAC name is 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140643743
• Molecular Formula: C23H41ClFN9O2
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.31
• IUPAC Name: 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(C(=O)C2CNC(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)C(Cl)C2)CC1
• InChI: InChI=1S/C23H41ClFN9O2/c1-32-4-6-33(7-5-32)23(36)13-8-16(24)19(28-9-13)15-2-3-27-11-17(15)30-22(35)18-20(26)31-34-12-14(25)10-29-21(18)34/h13-21,27-29,31H,2-12,26H2,1H3,(H,30,35)
• InChIKey: ARUNFGMQVZHWRV-UHFFFAOYSA-N
• XLogP: -2.57
• TPSA: 130.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643743) is 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C(=O)C2CNC(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)C(Cl)C2)CC1.

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

The InChIKey is ARUNFGMQVZHWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41ClFN9O2/c1-32-4-6-33(7-5-32)23(36)13-8-16(24)19(28-9-13)15-2-3-27-11-17(15)30-22(35)18-20(26)31-34-12-14(25)10-29-21(18)34/h13-21,27-29,31H,2-12,26H2,1H3,(H,30,35).

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

2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 530.09 g/mol, XLogP of -2.57, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).