3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane

C21H20ClN5S — CID 145045690

IUPAC3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane
SMILESCC.Cc1ncc2c(n1)CC(c1sc(-c3cccc(C#N)c3)cc1Cl)N=C2N
InChIInChI=1S/C19H14ClN5S.C2H6/c1-10-23-9-13-15(24-10)7-16(25-19(13)22)18-14(20)6-17(26-18)12-4-2-3-11(5-12)8-21;1-2/h2-6,9,16H,7H2,1H3,(H2,22,25);1-2H3
InChIKeyYERXCZMDHPLCSO-UHFFFAOYSA-N
MW409.95 g/mol
LogP5.07
Rot. Bonds2

About 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane

3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane (PubChem CID 145045690) has the molecular formula C21H20ClN5S and a molecular weight of 409.95 g/mol. Its IUPAC name is 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane.

Molecular Properties

Compound Name3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane
PubChem CID145045690
Molecular FormulaC21H20ClN5S
Molecular Weight409.95 g/mol
Exact Mass409.11
IUPAC Name3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane
SMILESCC.Cc1ncc2c(n1)CC(c1sc(-c3cccc(C#N)c3)cc1Cl)N=C2N
InChIInChI=1S/C19H14ClN5S.C2H6/c1-10-23-9-13-15(24-10)7-16(25-19(13)22)18-14(20)6-17(26-18)12-4-2-3-11(5-12)8-21;1-2/h2-6,9,16H,7H2,1H3,(H2,22,25);1-2H3
InChIKeyYERXCZMDHPLCSO-UHFFFAOYSA-N
XLogP5.07
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.95
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-amine
CID 130383108
3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 118974589
3-(6-amino-4-methyl-3-pyridinyl)benzonitrile
CID 79020234
3-(2-amino-1,3-thiazol-5-yl)benzonitrile
CID 61025504
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
CID 132540534
3-(2-chloro-5-methylphenyl)benzonitrile
CID 70699759
3-thieno[3,2-c]quinolin-2-ylbenzonitrile
CID 71530393
5-[5-(9-amino-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl)-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
CID 130282847
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile
CID 11485177
3-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
CID 162688295
4-amino-5-azatricyclo[9.3.0.02,6]tetradeca-1(14),2,4,6,8,10,12-heptaene-9-carbonitrile
CID 172544102

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane?
The IUPAC name of 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane (CID 145045690) is 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane.
What is the SMILES notation for 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane?
The canonical SMILES for 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane is CC.Cc1ncc2c(n1)CC(c1sc(-c3cccc(C#N)c3)cc1Cl)N=C2N.
What is the InChIKey of 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane?
The InChIKey is YERXCZMDHPLCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5S.C2H6/c1-10-23-9-13-15(24-10)7-16(25-19(13)22)18-14(20)6-17(26-18)12-4-2-3-11(5-12)8-21;1-2/h2-6,9,16H,7H2,1H3,(H2,22,25);1-2H3.
What are the key properties of 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane?
3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane has a molecular weight of 409.95 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane is sourced from PubChem (CID 145045690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).