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

C30H34FN7O2 — CID 177107885

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

(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 177107885) has the molecular formula C30H34FN7O2 and a molecular weight of 543.65 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 177107885
• Molecular Formula: C30H34FN7O2
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.28
• IUPAC Name: (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CN1CCN(c2ccc(Nc3nc(NCC4CCOCC4)c4c(C(=O)c5ccc(F)cc5)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C30H34FN7O2/c1-37-12-14-38(15-13-37)24-8-6-23(7-9-24)34-30-35-28(32-18-20-10-16-40-17-11-20)26-25(19-33-29(26)36-30)27(39)21-2-4-22(31)5-3-21/h2-9,19-20H,10-18H2,1H3,(H3,32,33,34,35,36)
• InChIKey: HCRVNSHOHZXONY-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.66
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-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 177107885) is (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

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

The canonical SMILES for (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CN1CCN(c2ccc(Nc3nc(NCC4CCOCC4)c4c(C(=O)c5ccc(F)cc5)c[nH]c4n3)cc2)CC1.

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

The InChIKey is HCRVNSHOHZXONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-37-12-14-38(15-13-37)24-8-6-23(7-9-24)34-30-35-28(32-18-20-10-16-40-17-11-20)26-25(19-33-29(26)36-30)27(39)21-2-4-22(31)5-3-21/h2-9,19-20H,10-18H2,1H3,(H3,32,33,34,35,36).

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

(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 543.65 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 177107885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).