(2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C24H30ClN7O — CID 118913313

About (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

(2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 118913313) has the molecular formula C24H30ClN7O and a molecular weight of 468.01 g/mol. Its IUPAC name is (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 118913313
• Molecular Formula: C24H30ClN7O
• Molecular Weight: 468.01 g/mol
• Exact Mass: 467.22
• IUPAC Name: (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)cc2nc1N1CCC[C@@H](N)C1
• InChI: InChI=1S/C24H30ClN7O/c1-15-13-32-22(28-23(15)30-9-4-5-17(26)14-30)12-20(29-32)21-6-2-3-10-31(21)24(33)18-11-16(25)7-8-19(18)27/h7-8,11-13,17,21H,2-6,9-10,14,26-27H2,1H3/t17-,21+/m1/s1
• InChIKey: CPEHSZOSGSMCBB-UTKZUKDTSA-N
• XLogP: 3.57
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.01
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 118913313) is (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)cc2nc1N1CCC[C@@H](N)C1.

What is the InChIKey of (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The InChIKey is CPEHSZOSGSMCBB-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H30ClN7O/c1-15-13-32-22(28-23(15)30-9-4-5-17(26)14-30)12-20(29-32)21-6-2-3-10-31(21)24(33)18-11-16(25)7-8-19(18)27/h7-8,11-13,17,21H,2-6,9-10,14,26-27H2,1H3/t17-,21+/m1/s1.

What are the key properties of (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

(2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 468.01 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-5-chlorophenyl)-[(2S)-2-[5-[(3R)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 118913313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).