[4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone

C31H35FN8O3S — CID 177107911

About [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone

[4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone (PubChem CID 177107911) has the molecular formula C31H35FN8O3S and a molecular weight of 618.74 g/mol. Its IUPAC name is [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone
• PubChem CID: 177107911
• Molecular Formula: C31H35FN8O3S
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.25
• IUPAC Name: [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone
• SMILES: CN1CCN(c2ccc(Nc3nc(N[C@@H]4CCN(S(=O)(=O)C5CC5)C4)c4c(C(=O)c5ccc(F)cc5)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C31H35FN8O3S/c1-38-14-16-39(17-15-38)24-8-6-22(7-9-24)35-31-36-29-27(26(18-33-29)28(41)20-2-4-21(32)5-3-20)30(37-31)34-23-12-13-40(19-23)44(42,43)25-10-11-25/h2-9,18,23,25H,10-17,19H2,1H3,(H3,33,34,35,36,37)/t23-/m1/s1
• InChIKey: YRBYNBQCFUBOLX-HSZRJFAPSA-N
• XLogP: 3.80
• TPSA: 126.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	3.80
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 [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone?

The IUPAC name of [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone (CID 177107911) is [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone?

The canonical SMILES for [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone is CN1CCN(c2ccc(Nc3nc(N[C@@H]4CCN(S(=O)(=O)C5CC5)C4)c4c(C(=O)c5ccc(F)cc5)c[nH]c4n3)cc2)CC1.

What is the InChIKey of [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone?

The InChIKey is YRBYNBQCFUBOLX-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H35FN8O3S/c1-38-14-16-39(17-15-38)24-8-6-22(7-9-24)35-31-36-29-27(26(18-33-29)28(41)20-2-4-21(32)5-3-20)30(37-31)34-23-12-13-40(19-23)44(42,43)25-10-11-25/h2-9,18,23,25H,10-17,19H2,1H3,(H3,33,34,35,36,37)/t23-/m1/s1.

What are the key properties of [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone?

[4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 618.74 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 177107911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).