4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

C₂₈H₃₃FN₈ — CID 130310821

About 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 130310821) has the molecular formula C₂₈H₃₃FN₈ and a molecular weight of 500.63 g/mol. Its IUPAC name is 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
• PubChem CID: 130310821
• Molecular Formula: C₂₈H₃₃FN₈
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.28
• IUPAC Name: 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(C)c5nc(C)n(C6CC6)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C28H33FN8/c1-4-35-9-11-36(12-10-35)17-20-5-8-25(30-15-20)33-28-31-16-23(29)27(34-28)21-13-18(2)26-24(14-21)37(19(3)32-26)22-6-7-22/h5,8,13-16,22H,4,6-7,9-12,17H2,1-3H3,(H,30,31,33,34)
• InChIKey: VIVAZAMEUSRNFG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The IUPAC name of 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 130310821) is 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

What is the SMILES notation for 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The canonical SMILES for 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(C)c5nc(C)n(C6CC6)c5c4)n3)nc2)CC1.

What is the InChIKey of 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The InChIKey is VIVAZAMEUSRNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8/c1-4-35-9-11-36(12-10-35)17-20-5-8-25(30-15-20)33-28-31-16-23(29)27(34-28)21-13-18(2)26-24(14-21)37(19(3)32-26)22-6-7-22/h5,8,13-16,22H,4,6-7,9-12,17H2,1-3H3,(H,30,31,33,34).

What are the key properties of 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 500.63 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 130310821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130310821 — identifiers, structure, computed properties (public domain)

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