6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine

C27H34FN9O — CID 122667350

IUPAC6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine
SMILESCOCCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIInChI=1S/C27H34FN9O/c1-18(2)37-19(3)33-27-22(28)11-20(12-24(27)37)23-13-25(32-17-31-23)34-26-15-29-21(14-30-26)16-36-7-5-35(6-8-36)9-10-38-4/h11-15,17-18H,5-10,16H2,1-4H3,(H,30,31,32,34)
InChIKeyVFMJSWFJWOEIQI-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.82
Rot. Bonds9

About 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine

6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine (PubChem CID 122667350) has the molecular formula C27H34FN9O and a molecular weight of 519.63 g/mol. Its IUPAC name is 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine
PubChem CID122667350
Molecular FormulaC27H34FN9O
Molecular Weight519.63 g/mol
Exact Mass519.29
IUPAC Name6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine
SMILESCOCCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIInChI=1S/C27H34FN9O/c1-18(2)37-19(3)33-27-22(28)11-20(12-24(27)37)23-13-25(32-17-31-23)34-26-15-29-21(14-30-26)16-36-7-5-35(6-8-36)9-10-38-4/h11-15,17-18H,5-10,16H2,1-4H3,(H,30,31,32,34)
InChIKeyVFMJSWFJWOEIQI-UHFFFAOYSA-N
XLogP3.82
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine?
The IUPAC name of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine (CID 122667350) is 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine is COCCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1.
What is the InChIKey of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine?
The InChIKey is VFMJSWFJWOEIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN9O/c1-18(2)37-19(3)33-27-22(28)11-20(12-24(27)37)23-13-25(32-17-31-23)34-26-15-29-21(14-30-26)16-36-7-5-35(6-8-36)9-10-38-4/h11-15,17-18H,5-10,16H2,1-4H3,(H,30,31,32,34).
What are the key properties of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine?
6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine has a molecular weight of 519.63 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 122667350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).