3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile

C17H15ClN6O — CID 3232855

IUPAC3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile
SMILESCCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1
InChIInChI=1S/C17H15ClN6O/c1-2-20-17-21-10-13-15(23-17)24(9-3-8-19)16(25)14(22-13)11-4-6-12(18)7-5-11/h4-7,10H,2-3,9H2,1H3,(H,20,21,23)
InChIKeyBFQJYXIPLRMAGM-UHFFFAOYSA-N
MW354.80 g/mol
LogP2.85
Rot. Bonds5

About 3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile

3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile (PubChem CID 3232855) has the molecular formula C17H15ClN6O and a molecular weight of 354.80 g/mol. Its IUPAC name is 3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile
PubChem CID3232855
Molecular FormulaC17H15ClN6O
Molecular Weight354.80 g/mol
Exact Mass354.10
IUPAC Name3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile
SMILESCCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1
InChIInChI=1S/C17H15ClN6O/c1-2-20-17-21-10-13-15(23-17)24(9-3-8-19)16(25)14(22-13)11-4-6-12(18)7-5-11/h4-7,10H,2-3,9H2,1H3,(H,20,21,23)
InChIKeyBFQJYXIPLRMAGM-UHFFFAOYSA-N
XLogP2.85
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327885
2-amino-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327864
6-(2,6-Dichlorophenyl)-8-methyl-2-methylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327868
6-(2,6-dichlorophenyl)-2-(ethylamino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327869
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 23
CID 5327870
6-(2,6-dichlorophenyl)-2-{[3-(diethylamino)propyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327876
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327878
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 32
CID 5327879
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 33
CID 5327880
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 34
CID 5327881
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
6-(2,6-Dichlorophenyl)-8-methyl-2-(pyridin-3-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327887

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile?
The IUPAC name of 3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile (CID 3232855) is 3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile is CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1.
What is the InChIKey of 3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile?
The InChIKey is BFQJYXIPLRMAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O/c1-2-20-17-21-10-13-15(23-17)24(9-3-8-19)16(25)14(22-13)11-4-6-12(18)7-5-11/h4-7,10H,2-3,9H2,1H3,(H,20,21,23).
What are the key properties of 3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile?
3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile has a molecular weight of 354.80 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-chlorophenyl)-2-(ethylamino)-7-oxopteridin-8-yl]propanenitrile is sourced from PubChem (CID 3232855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).