6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine

C23H23N9O — CID 68816102

About 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine

6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 68816102) has the molecular formula C23H23N9O and a molecular weight of 441.50 g/mol. Its IUPAC name is 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine
• PubChem CID: 68816102
• Molecular Formula: C23H23N9O
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.20
• IUPAC Name: 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2cc(C#CCN)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1
• InChI: InChI=1S/C23H23N9O/c1-15-12-22(30-29-15)27-21-13-16(6-4-9-24)26-23(28-21)32-11-5-8-19(32)20-14-18(31-33-20)17-7-2-3-10-25-17/h2-3,7,10,12-14,19H,5,8-9,11,24H2,1H3,(H2,26,27,28,29,30)/t19-/m0/s1
• InChIKey: GBLSUDOGAHPFEQ-IBGZPJMESA-N
• XLogP: 2.95
• TPSA: 134.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?

The IUPAC name of 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine (CID 68816102) is 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine is Cc1cc(Nc2cc(C#CCN)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1.

What is the InChIKey of 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?

The InChIKey is GBLSUDOGAHPFEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N9O/c1-15-12-22(30-29-15)27-21-13-16(6-4-9-24)26-23(28-21)32-11-5-8-19(32)20-14-18(31-33-20)17-7-2-3-10-25-17/h2-3,7,10,12-14,19H,5,8-9,11,24H2,1H3,(H2,26,27,28,29,30)/t19-/m0/s1.

What are the key properties of 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?

6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 441.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminoprop-1-ynyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 68816102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).