4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C27H33FN8 — CID 130310819

IUPAC4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1cc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cn3)ncc2F)cc2c1nc(C)n2C(C)C
InChIInChI=1S/C27H33FN8/c1-17(2)36-19(4)31-25-18(3)12-21(13-23(25)36)26-22(28)15-30-27(33-26)32-24-7-6-20(14-29-24)16-35-10-8-34(5)9-11-35/h6-7,12-15,17H,8-11,16H2,1-5H3,(H,29,30,32,33)
InChIKeyHREFDDZYXGGSQZ-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.72
Rot. Bonds6

About 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 130310819) has the molecular formula C27H33FN8 and a molecular weight of 488.62 g/mol. Its IUPAC name is 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID130310819
Molecular FormulaC27H33FN8
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1cc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cn3)ncc2F)cc2c1nc(C)n2C(C)C
InChIInChI=1S/C27H33FN8/c1-17(2)36-19(4)31-25-18(3)12-21(13-23(25)36)26-22(28)15-30-27(33-26)32-24-7-6-20(14-29-24)16-35-10-8-34(5)9-11-35/h6-7,12-15,17H,8-11,16H2,1-5H3,(H,29,30,32,33)
InChIKeyHREFDDZYXGGSQZ-UHFFFAOYSA-N
XLogP4.72
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 130310819) is 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1cc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cn3)ncc2F)cc2c1nc(C)n2C(C)C.
What is the InChIKey of 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is HREFDDZYXGGSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8/c1-17(2)36-19(4)31-25-18(3)12-21(13-23(25)36)26-22(28)15-30-27(33-26)32-24-7-6-20(14-29-24)16-35-10-8-34(5)9-11-35/h6-7,12-15,17H,8-11,16H2,1-5H3,(H,29,30,32,33).
What are the key properties of 4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 488.62 g/mol, XLogP of 4.72, 6 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)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 130310819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).