1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile

C27H24FN7O — CID 135333064

IUPAC1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(-c3ncn(C)c3C)cc2)ncn1
InChIInChI=1S/C27H24FN7O/c1-17-26(33-16-34(17)2)19-6-4-18(5-7-19)23-13-25(32-15-31-23)30-10-11-35-20(14-29)12-21-24(36-3)9-8-22(28)27(21)35/h4-9,12-13,15-16H,10-11H2,1-3H3,(H,30,31,32)
InChIKeyMPOKAISNMMUNOF-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.94
Rot. Bonds7

About 1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile

1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile (PubChem CID 135333064) has the molecular formula C27H24FN7O and a molecular weight of 481.54 g/mol. Its IUPAC name is 1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
PubChem CID135333064
Molecular FormulaC27H24FN7O
Molecular Weight481.54 g/mol
Exact Mass481.20
IUPAC Name1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(-c3ncn(C)c3C)cc2)ncn1
InChIInChI=1S/C27H24FN7O/c1-17-26(33-16-34(17)2)19-6-4-18(5-7-19)23-13-25(32-15-31-23)30-10-11-35-20(14-29)12-21-24(36-3)9-8-22(28)27(21)35/h4-9,12-13,15-16H,10-11H2,1-3H3,(H,30,31,32)
InChIKeyMPOKAISNMMUNOF-UHFFFAOYSA-N
XLogP4.94
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The IUPAC name of 1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile (CID 135333064) is 1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile.
What is the SMILES notation for 1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The canonical SMILES for 1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(-c3ncn(C)c3C)cc2)ncn1.
What is the InChIKey of 1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The InChIKey is MPOKAISNMMUNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O/c1-17-26(33-16-34(17)2)19-6-4-18(5-7-19)23-13-25(32-15-31-23)30-10-11-35-20(14-29)12-21-24(36-3)9-8-22(28)27(21)35/h4-9,12-13,15-16H,10-11H2,1-3H3,(H,30,31,32).
What are the key properties of 1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile has a molecular weight of 481.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[4-(1,5-dimethylimidazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile is sourced from PubChem (CID 135333064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).