4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide

C38H44FN7O4 — CID 69063999

About 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide

4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide (PubChem CID 69063999) has the molecular formula C38H44FN7O4 and a molecular weight of 681.81 g/mol. Its IUPAC name is 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide
• PubChem CID: 69063999
• Molecular Formula: C38H44FN7O4
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.34
• IUPAC Name: 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide
• SMILES: COc1cc(C(=O)NC2CCCC2)ccc1Oc1nc(Nc2ccc(N3CCN(C)C(C)C3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C38H44FN7O4/c1-23-9-8-10-24(2)34(23)43-36(48)29-21-40-38(42-28-14-15-31(30(39)20-28)46-18-17-45(4)25(3)22-46)44-37(29)50-32-16-13-26(19-33(32)49-5)35(47)41-27-11-6-7-12-27/h8-10,13-16,19-21,25,27H,6-7,11-12,17-18,22H2,1-5H3,(H,41,47)(H,43,48)(H,40,42,44)
• InChIKey: OTMIPOORMNASFL-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	6.84
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-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide (CID 69063999) is 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide is COc1cc(C(=O)NC2CCCC2)ccc1Oc1nc(Nc2ccc(N3CCN(C)C(C)C3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.

What is the InChIKey of 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide?

The InChIKey is OTMIPOORMNASFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FN7O4/c1-23-9-8-10-24(2)34(23)43-36(48)29-21-40-38(42-28-14-15-31(30(39)20-28)46-18-17-45(4)25(3)22-46)44-37(29)50-32-16-13-26(19-33(32)49-5)35(47)41-27-11-6-7-12-27/h8-10,13-16,19-21,25,27H,6-7,11-12,17-18,22H2,1-5H3,(H,41,47)(H,43,48)(H,40,42,44).

What are the key properties of 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide?

4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide has a molecular weight of 681.81 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69063999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).