(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C30H32FN7O2 — CID 167514068

About (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 167514068) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 167514068
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CN1CCN(c2ccc(Nc3nc(NC4CC5(COC5)C4)c4c(C(=O)c5ccc(F)cc5)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C30H32FN7O2/c1-37-10-12-38(13-11-37)23-8-6-21(7-9-23)34-29-35-27-25(28(36-29)33-22-14-30(15-22)17-40-18-30)24(16-32-27)26(39)19-2-4-20(31)5-3-19/h2-9,16,22H,10-15,17-18H2,1H3,(H3,32,33,34,35,36)
• InChIKey: ARDVSSAEMVFWMS-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.41
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-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 167514068) is (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-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-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CN1CCN(c2ccc(Nc3nc(NC4CC5(COC5)C4)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-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is ARDVSSAEMVFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-37-10-12-38(13-11-37)23-8-6-21(7-9-23)34-29-35-27-25(28(36-29)33-22-14-30(15-22)17-40-18-30)24(16-32-27)26(39)19-2-4-20(31)5-3-19/h2-9,16,22H,10-15,17-18H2,1H3,(H3,32,33,34,35,36).

What are the key properties of (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 541.63 g/mol, XLogP of 4.41, 7 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-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 167514068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).