4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C30H35FN8O2S — CID 175393889

About 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 175393889) has the molecular formula C30H35FN8O2S and a molecular weight of 590.73 g/mol. Its IUPAC name is 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 175393889
• Molecular Formula: C30H35FN8O2S
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.26
• IUPAC Name: 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CN1CCN(c2ccc(Nc3nc(N[C@H]4CCN(S(=O)(=O)C5CC5)C4)c4c(-c5cccc(F)c5)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C30H35FN8O2S/c1-37-13-15-38(16-14-37)24-7-5-22(6-8-24)34-30-35-28-27(26(18-32-28)20-3-2-4-21(31)17-20)29(36-30)33-23-11-12-39(19-23)42(40,41)25-9-10-25/h2-8,17-18,23,25H,9-16,19H2,1H3,(H3,32,33,34,35,36)/t23-/m0/s1
• InChIKey: FYXGRNSNLCVTAL-QHCPKHFHSA-N
• XLogP: 4.24
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 175393889) is 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3nc(N[C@H]4CCN(S(=O)(=O)C5CC5)C4)c4c(-c5cccc(F)c5)c[nH]c4n3)cc2)CC1.

What is the InChIKey of 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is FYXGRNSNLCVTAL-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35FN8O2S/c1-37-13-15-38(16-14-37)24-7-5-22(6-8-24)34-30-35-28-27(26(18-32-28)20-3-2-4-21(31)17-20)29(36-30)33-23-11-12-39(19-23)42(40,41)25-9-10-25/h2-8,17-18,23,25H,9-16,19H2,1H3,(H3,32,33,34,35,36)/t23-/m0/s1.

What are the key properties of 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 590.73 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 175393889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).