N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide

C32H43N9O — CID 145096849

About N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide

N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 145096849) has the molecular formula C32H43N9O and a molecular weight of 569.76 g/mol. Its IUPAC name is N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 145096849
• Molecular Formula: C32H43N9O
• Molecular Weight: 569.76 g/mol
• Exact Mass: 569.36
• IUPAC Name: N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCN(c2nc(Nc3cnn([C@@H](c4ccccc4)C(CCC)CCC)c3)c3ncn(C(C)C)c3n2)C1
• InChI: InChI=1S/C32H43N9O/c1-6-12-23(13-7-2)29(24-14-10-9-11-15-24)41-20-26(18-34-41)36-30-28-31(40(21-33-28)22(4)5)38-32(37-30)39-17-16-25(19-39)35-27(42)8-3/h8-11,14-15,18,20-23,25,29H,3,6-7,12-13,16-17,19H2,1-2,4-5H3,(H,35,42)(H,36,37,38)/t25-,29+/m0/s1
• InChIKey: APZONJNYWZLHJW-ABYGYWHVSA-N
• XLogP: 6.03
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide (CID 145096849) is N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCN(c2nc(Nc3cnn([C@@H](c4ccccc4)C(CCC)CCC)c3)c3ncn(C(C)C)c3n2)C1.

What is the InChIKey of N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is APZONJNYWZLHJW-ABYGYWHVSA-N. The full InChI is InChI=1S/C32H43N9O/c1-6-12-23(13-7-2)29(24-14-10-9-11-15-24)41-20-26(18-34-41)36-30-28-31(40(21-33-28)22(4)5)38-32(37-30)39-17-16-25(19-39)35-27(42)8-3/h8-11,14-15,18,20-23,25,29H,3,6-7,12-13,16-17,19H2,1-2,4-5H3,(H,35,42)(H,36,37,38)/t25-,29+/m0/s1.

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

N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 569.76 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 145096849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).