4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one

C23H37ClN8O — CID 90196722

About 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one

4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one (PubChem CID 90196722) has the molecular formula C23H37ClN8O and a molecular weight of 477.06 g/mol. Its IUPAC name is 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one
• PubChem CID: 90196722
• Molecular Formula: C23H37ClN8O
• Molecular Weight: 477.06 g/mol
• Exact Mass: 476.28
• IUPAC Name: 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)C(NC(C)C)C(Cl)CN)cc2nc1N1CC[C@H](N)C1
• InChI: InChI=1S/C23H37ClN8O/c1-14(2)27-21(17(24)11-25)23(33)31-8-5-4-6-19(31)18-10-20-28-22(15(3)12-32(20)29-18)30-9-7-16(26)13-30/h10,12,14,16-17,19,21,27H,4-9,11,13,25-26H2,1-3H3/t16-,17?,19-,21?/m0/s1
• InChIKey: AVDDHVQUWTXHGE-BNYILAJESA-N
• XLogP: 1.56
• TPSA: 117.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.06
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
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 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one?

The IUPAC name of 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one (CID 90196722) is 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one.

What is the SMILES notation for 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one?

The canonical SMILES for 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one is Cc1cn2nc([C@@H]3CCCCN3C(=O)C(NC(C)C)C(Cl)CN)cc2nc1N1CC[C@H](N)C1.

What is the InChIKey of 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one?

The InChIKey is AVDDHVQUWTXHGE-BNYILAJESA-N. The full InChI is InChI=1S/C23H37ClN8O/c1-14(2)27-21(17(24)11-25)23(33)31-8-5-4-6-19(31)18-10-20-28-22(15(3)12-32(20)29-18)30-9-7-16(26)13-30/h10,12,14,16-17,19,21,27H,4-9,11,13,25-26H2,1-3H3/t16-,17?,19-,21?/m0/s1.

What are the key properties of 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one?

4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one has a molecular weight of 477.06 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-chloro-2-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 90196722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).