1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one

C31H34F2N8O2 — CID 175940105

About 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one

1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one (PubChem CID 175940105) has the molecular formula C31H34F2N8O2 and a molecular weight of 588.66 g/mol. Its IUPAC name is 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one
• PubChem CID: 175940105
• Molecular Formula: C31H34F2N8O2
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.28
• IUPAC Name: 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one
• SMILES: CC(=O)CN1CC[C@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(C(=O)c4ccc(F)cc4F)c23)C1
• InChI: InChI=1S/C31H34F2N8O2/c1-19(42)17-40-10-9-22(18-40)35-30-27-25(28(43)24-8-3-20(32)15-26(24)33)16-34-29(27)37-31(38-30)36-21-4-6-23(7-5-21)41-13-11-39(2)12-14-41/h3-8,15-16,22H,9-14,17-18H2,1-2H3,(H3,34,35,36,37,38)/t22-/m0/s1
• InChIKey: UQFKELFLXCZLGF-QFIPXVFZSA-N
• XLogP: 4.04
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one?

The IUPAC name of 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one (CID 175940105) is 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one.

What is the SMILES notation for 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one?

The canonical SMILES for 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one is CC(=O)CN1CC[C@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(C(=O)c4ccc(F)cc4F)c23)C1.

What is the InChIKey of 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one?

The InChIKey is UQFKELFLXCZLGF-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H34F2N8O2/c1-19(42)17-40-10-9-22(18-40)35-30-27-25(28(43)24-8-3-20(32)15-26(24)33)16-34-29(27)37-31(38-30)36-21-4-6-23(7-5-21)41-13-11-39(2)12-14-41/h3-8,15-16,22H,9-14,17-18H2,1-2H3,(H3,34,35,36,37,38)/t22-/m0/s1.

What are the key properties of 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one?

1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one has a molecular weight of 588.66 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 175940105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).