1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile

C25H22FN9O2 — CID 135333218

IUPAC1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)ccc1-c1nn[nH]n1
InChIInChI=1S/C25H22FN9O2/c1-3-37-22-10-15(4-5-17(22)25-31-33-34-32-25)20-12-23(30-14-29-20)28-8-9-35-16(13-27)11-18-21(36-2)7-6-19(26)24(18)35/h4-7,10-12,14H,3,8-9H2,1-2H3,(H,28,29,30)(H,31,32,33,34)
InChIKeyZCTGTSRJOSXUDL-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.81
Rot. Bonds9

About 1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile

1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile (PubChem CID 135333218) has the molecular formula C25H22FN9O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is 1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
PubChem CID135333218
Molecular FormulaC25H22FN9O2
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Name1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)ccc1-c1nn[nH]n1
InChIInChI=1S/C25H22FN9O2/c1-3-37-22-10-15(4-5-17(22)25-31-33-34-32-25)20-12-23(30-14-29-20)28-8-9-35-16(13-27)11-18-21(36-2)7-6-19(26)24(18)35/h4-7,10-12,14H,3,8-9H2,1-2H3,(H,28,29,30)(H,31,32,33,34)
InChIKeyZCTGTSRJOSXUDL-UHFFFAOYSA-N
XLogP3.81
TPSA139.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The IUPAC name of 1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile (CID 135333218) is 1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile.
What is the SMILES notation for 1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The canonical SMILES for 1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile is CCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)ccc1-c1nn[nH]n1.
What is the InChIKey of 1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The InChIKey is ZCTGTSRJOSXUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN9O2/c1-3-37-22-10-15(4-5-17(22)25-31-33-34-32-25)20-12-23(30-14-29-20)28-8-9-35-16(13-27)11-18-21(36-2)7-6-19(26)24(18)35/h4-7,10-12,14H,3,8-9H2,1-2H3,(H,28,29,30)(H,31,32,33,34).
What are the key properties of 1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile has a molecular weight of 499.51 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile is sourced from PubChem (CID 135333218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).