4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine

C29H37FN8 — CID 130310826

About 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 130310826) has the molecular formula C29H37FN8 and a molecular weight of 516.67 g/mol. Its IUPAC name is 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine
• PubChem CID: 130310826
• Molecular Formula: C29H37FN8
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.31
• IUPAC Name: 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(C)c5nc(C)n(C(C)C)c5c4)n3)nc2C)CC1
• InChI: InChI=1S/C29H37FN8/c1-7-36-10-12-37(13-11-36)17-22-8-9-26(32-20(22)5)34-29-31-16-24(30)28(35-29)23-14-19(4)27-25(15-23)38(18(2)3)21(6)33-27/h8-9,14-16,18H,7,10-13,17H2,1-6H3,(H,31,32,34,35)
• InChIKey: GCPZYXUXFRWVGR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The IUPAC name of 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 130310826) is 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine.

What is the SMILES notation for 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The canonical SMILES for 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(C)c5nc(C)n(C(C)C)c5c4)n3)nc2C)CC1.

What is the InChIKey of 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The InChIKey is GCPZYXUXFRWVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8/c1-7-36-10-12-37(13-11-36)17-22-8-9-26(32-20(22)5)34-29-31-16-24(30)28(35-29)23-14-19(4)27-25(15-23)38(18(2)3)21(6)33-27/h8-9,14-16,18H,7,10-13,17H2,1-6H3,(H,31,32,34,35).

What are the key properties of 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine?

4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 516.67 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 130310826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).