5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine

C22H25ClN8O3S — CID 118913288

About 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine

5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 118913288) has the molecular formula C22H25ClN8O3S and a molecular weight of 517.02 g/mol. Its IUPAC name is 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 118913288
• Molecular Formula: C22H25ClN8O3S
• Molecular Weight: 517.02 g/mol
• Exact Mass: 516.15
• IUPAC Name: 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)O)cc2nc1N1CCN=C1N
• InChI: InChI=1S/C22H25ClN8O3S/c1-13-12-31-19(26-20(13)30-9-7-25-22(30)24)11-17(27-31)18-4-2-3-8-29(18)21(32)15-10-14(23)5-6-16(15)28-35(33)34/h5-6,10-12,18,28H,2-4,7-9H2,1H3,(H2,24,25)(H,33,34)/t18-/m0/s1
• InChIKey: FTCKUXXBLLWMHG-SFHVURJKSA-N
• XLogP: 2.74
• TPSA: 141.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.02
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine (CID 118913288) is 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)O)cc2nc1N1CCN=C1N.

What is the InChIKey of 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine?

The InChIKey is FTCKUXXBLLWMHG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25ClN8O3S/c1-13-12-31-19(26-20(13)30-9-7-25-22(30)24)11-17(27-31)18-4-2-3-8-29(18)21(32)15-10-14(23)5-6-16(15)28-35(33)34/h5-6,10-12,18,28H,2-4,7-9H2,1H3,(H2,24,25)(H,33,34)/t18-/m0/s1.

What are the key properties of 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine?

5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 517.02 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-4,5-dihydroimidazol-1-yl)-2-[(2S)-1-[5-chloro-2-(sulfinoamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118913288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).