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

C31H36FN7O2 — CID 175868409

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

(4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 175868409) has the molecular formula C31H36FN7O2 and a molecular weight of 557.67 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 175868409
• Molecular Formula: C31H36FN7O2
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.29
• IUPAC Name: (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CN1CCN(c2ccc(Nc3nc(NC4CCC(CO)CC4)c4c(C(=O)c5ccc(F)cc5)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C31H36FN7O2/c1-38-14-16-39(17-15-38)25-12-10-24(11-13-25)35-31-36-29-27(30(37-31)34-23-8-2-20(19-40)3-9-23)26(18-33-29)28(41)21-4-6-22(32)7-5-21/h4-7,10-13,18,20,23,40H,2-3,8-9,14-17,19H2,1H3,(H3,33,34,35,36,37)
• InChIKey: FDNADPPWYNTQLJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 109.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
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-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 175868409) is (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

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

The canonical SMILES for (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CN1CCN(c2ccc(Nc3nc(NC4CCC(CO)CC4)c4c(C(=O)c5ccc(F)cc5)c[nH]c4n3)cc2)CC1.

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

The InChIKey is FDNADPPWYNTQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O2/c1-38-14-16-39(17-15-38)25-12-10-24(11-13-25)35-31-36-29-27(30(37-31)34-23-8-2-20(19-40)3-9-23)26(18-33-29)28(41)21-4-6-22(32)7-5-21/h4-7,10-13,18,20,23,40H,2-3,8-9,14-17,19H2,1H3,(H3,33,34,35,36,37).

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

(4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 557.67 g/mol, XLogP of 4.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 175868409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).