2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H34ClN7O2 — CID 129134667

About 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129134667) has the molecular formula C18H34ClN7O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129134667
• Molecular Formula: C18H34ClN7O2
• Molecular Weight: 415.97 g/mol
• Exact Mass: 415.25
• IUPAC Name: 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CC(Cl)CN2NC(N)C(C(=O)NC3CNCCC3O[C@H]3CCCNC3)C12
• InChI: InChI=1S/C18H34ClN7O2/c1-25-9-11(19)10-26-18(25)15(16(20)24-26)17(27)23-13-8-22-6-4-14(13)28-12-3-2-5-21-7-12/h11-16,18,21-22,24H,2-10,20H2,1H3,(H,23,27)/t11?,12-,13?,14?,15?,16?,18?/m0/s1
• InChIKey: OBUWJYWJVLJIJK-NMIGMSNOSA-N
• XLogP: -1.80
• TPSA: 106.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.97
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129134667) is 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC(Cl)CN2NC(N)C(C(=O)NC3CNCCC3O[C@H]3CCCNC3)C12.

What is the InChIKey of 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is OBUWJYWJVLJIJK-NMIGMSNOSA-N. The full InChI is InChI=1S/C18H34ClN7O2/c1-25-9-11(19)10-26-18(25)15(16(20)24-26)17(27)23-13-8-22-6-4-14(13)28-12-3-2-5-21-7-12/h11-16,18,21-22,24H,2-10,20H2,1H3,(H,23,27)/t11?,12-,13?,14?,15?,16?,18?/m0/s1.

What are the key properties of 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 415.97 g/mol, XLogP of -1.80, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-chloro-4-methyl-N-[4-[(3S)-piperidin-3-yl]oxypiperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129134667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).