3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile

C22H22FN7O — CID 143949761

IUPAC3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile
SMILESCCC1c2c(C#N)ncn2-c2cnc(Nc3ccc(C(C)=O)c(F)c3)nc2N1C(C)C
InChIInChI=1S/C22H22FN7O/c1-5-18-20-17(9-24)26-11-29(20)19-10-25-22(28-21(19)30(18)12(2)3)27-14-6-7-15(13(4)31)16(23)8-14/h6-8,10-12,18H,5H2,1-4H3,(H,25,27,28)
InChIKeyDWVRWNAPMHVJRV-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.30
Rot. Bonds5

About 3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile

3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile (PubChem CID 143949761) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile.

Molecular Properties

Compound Name3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile
PubChem CID143949761
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile
SMILESCCC1c2c(C#N)ncn2-c2cnc(Nc3ccc(C(C)=O)c(F)c3)nc2N1C(C)C
InChIInChI=1S/C22H22FN7O/c1-5-18-20-17(9-24)26-11-29(20)19-10-25-22(28-21(19)30(18)12(2)3)27-14-6-7-15(13(4)31)16(23)8-14/h6-8,10-12,18H,5H2,1-4H3,(H,25,27,28)
InChIKeyDWVRWNAPMHVJRV-UHFFFAOYSA-N
XLogP4.30
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(6R)-7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-2-fluoro-5-methoxybenzamide
CID 70908907
4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide
CID 68663658
4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide
CID 68572726
4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[4-(4-ethylpiperazin-1-yl)cyclohexyl]-3-methoxybenzamide
CID 59252143
5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
CID 67499705
3-chloro-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridine-7-carbonitrile
CID 87501006
(7R)-7-ethyl-2-hydrazinyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 58405428
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
lithium;2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid;hydride
CID 173083328
5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
CID 67252236
2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide
CID 139390139
5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
CID 67499885

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile?
The IUPAC name of 3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile (CID 143949761) is 3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile.
What is the SMILES notation for 3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile?
The canonical SMILES for 3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile is CCC1c2c(C#N)ncn2-c2cnc(Nc3ccc(C(C)=O)c(F)c3)nc2N1C(C)C.
What is the InChIKey of 3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile?
The InChIKey is DWVRWNAPMHVJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-5-18-20-17(9-24)26-11-29(20)19-10-25-22(28-21(19)30(18)12(2)3)27-14-6-7-15(13(4)31)16(23)8-14/h6-8,10-12,18H,5H2,1-4H3,(H,25,27,28).
What are the key properties of 3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile?
3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile has a molecular weight of 419.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile is sourced from PubChem (CID 143949761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).