3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile

C20H16FN7 — CID 90177114

IUPAC3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile
SMILESCc1ccc(Nc2nc(-n3c(C)nc4ccc(C#N)cc43)nc(N)c2F)cc1
InChIInChI=1S/C20H16FN7/c1-11-3-6-14(7-4-11)25-19-17(21)18(23)26-20(27-19)28-12(2)24-15-8-5-13(10-22)9-16(15)28/h3-9H,1-2H3,(H3,23,25,26,27)
InChIKeyIQQSHMVVOXOAFZ-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.77
Rot. Bonds3

About 3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile

3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile (PubChem CID 90177114) has the molecular formula C20H16FN7 and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile
PubChem CID90177114
Molecular FormulaC20H16FN7
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile
SMILESCc1ccc(Nc2nc(-n3c(C)nc4ccc(C#N)cc43)nc(N)c2F)cc1
InChIInChI=1S/C20H16FN7/c1-11-3-6-14(7-4-11)25-19-17(21)18(23)26-20(27-19)28-12(2)24-15-8-5-13(10-22)9-16(15)28/h3-9H,1-2H3,(H3,23,25,26,27)
InChIKeyIQQSHMVVOXOAFZ-UHFFFAOYSA-N
XLogP3.77
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile?
The IUPAC name of 3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile (CID 90177114) is 3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile?
The canonical SMILES for 3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile is Cc1ccc(Nc2nc(-n3c(C)nc4ccc(C#N)cc43)nc(N)c2F)cc1.
What is the InChIKey of 3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile?
The InChIKey is IQQSHMVVOXOAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7/c1-11-3-6-14(7-4-11)25-19-17(21)18(23)26-20(27-19)28-12(2)24-15-8-5-13(10-22)9-16(15)28/h3-9H,1-2H3,(H3,23,25,26,27).
What are the key properties of 3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile?
3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile has a molecular weight of 373.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 90177114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).