N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide

C24H33FN10O2 — CID 118073633

About N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide

N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 118073633) has the molecular formula C24H33FN10O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 118073633
• Molecular Formula: C24H33FN10O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.28
• IUPAC Name: N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C4CCN(C)C4)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
• InChI: InChI=1S/C24H33FN10O2/c1-6-19(36)27-17-11-33(10-16(17)25)24-29-21(20-22(30-24)34(13-26-20)14(2)3)28-18-12-35(31-23(18)37-5)15-7-8-32(4)9-15/h6,12-17H,1,7-11H2,2-5H3,(H,27,36)(H,28,29,30)/t15?,16-,17-/m1/s1
• InChIKey: BSFRRHNDBNCWNZ-YJEKIOLLSA-N
• XLogP: 2.06
• TPSA: 118.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide (CID 118073633) is N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C4CCN(C)C4)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F.

What is the InChIKey of N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is BSFRRHNDBNCWNZ-YJEKIOLLSA-N. The full InChI is InChI=1S/C24H33FN10O2/c1-6-19(36)27-17-11-33(10-16(17)25)24-29-21(20-22(30-24)34(13-26-20)14(2)3)28-18-12-35(31-23(18)37-5)15-7-8-32(4)9-15/h6,12-17H,1,7-11H2,2-5H3,(H,27,36)(H,28,29,30)/t15?,16-,17-/m1/s1.

What are the key properties of N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?

N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 512.59 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-4-fluoro-1-[6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118073633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).