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

C27H33N9O3 — CID 68814631

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

N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)-2-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 68814631) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)-2-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)-2-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine
• PubChem CID: 68814631
• Molecular Formula: C27H33N9O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.27
• IUPAC Name: N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)-2-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2cc(OCCCN3CCOCC3)nc(N3CCCC3c3cc(-c4ccccn4)no3)n2)n[nH]1
• InChI: InChI=1S/C27H33N9O3/c1-19-16-25(33-32-19)29-24-18-26(38-13-5-9-35-11-14-37-15-12-35)31-27(30-24)36-10-4-7-22(36)23-17-21(34-39-23)20-6-2-3-8-28-20/h2-3,6,8,16-18,22H,4-5,7,9-15H2,1H3,(H2,29,30,31,32,33)
• InChIKey: IXQRVQDZYSMQAG-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 130.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)-2-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine (CID 68814631) is N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)-2-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine.

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

The canonical SMILES for N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)-2-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine is Cc1cc(Nc2cc(OCCCN3CCOCC3)nc(N3CCCC3c3cc(-c4ccccn4)no3)n2)n[nH]1.

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

The InChIKey is IXQRVQDZYSMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-19-16-25(33-32-19)29-24-18-26(38-13-5-9-35-11-14-37-15-12-35)31-27(30-24)36-10-4-7-22(36)23-17-21(34-39-23)20-6-2-3-8-28-20/h2-3,6,8,16-18,22H,4-5,7,9-15H2,1H3,(H2,29,30,31,32,33).

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

N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)-2-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 531.62 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)-2-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 68814631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).