3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile

C19H14ClN5S — CID 118974589

IUPAC3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile
SMILESC[C@@]1(c2sc(-c3cccc(C#N)c3)cc2Cl)Cc2ncncc2C(N)=N1
InChIInChI=1S/C19H14ClN5S/c1-19(7-15-13(18(22)25-19)9-23-10-24-15)17-14(20)6-16(26-17)12-4-2-3-11(5-12)8-21/h2-6,9-10H,7H2,1H3,(H2,22,25)/t19-/m0/s1
InChIKeyZCYWICRGFKUFMK-IBGZPJMESA-N
MW379.88 g/mol
LogP3.91
Rot. Bonds2

About 3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile

3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile (PubChem CID 118974589) has the molecular formula C19H14ClN5S and a molecular weight of 379.88 g/mol. Its IUPAC name is 3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile
PubChem CID118974589
Molecular FormulaC19H14ClN5S
Molecular Weight379.88 g/mol
Exact Mass379.07
IUPAC Name3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile
SMILESC[C@@]1(c2sc(-c3cccc(C#N)c3)cc2Cl)Cc2ncncc2C(N)=N1
InChIInChI=1S/C19H14ClN5S/c1-19(7-15-13(18(22)25-19)9-23-10-24-15)17-14(20)6-16(26-17)12-4-2-3-11(5-12)8-21/h2-6,9-10H,7H2,1H3,(H2,22,25)/t19-/m0/s1
InChIKeyZCYWICRGFKUFMK-IBGZPJMESA-N
XLogP3.91
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-7-(5-bromo-3-chlorothiophen-2-yl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine
CID 118958903
3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 90137909
3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzonitrile;ethane
CID 145045690
3-(2-amino-1,3-thiazol-5-yl)benzonitrile
CID 61025504
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile
CID 161395318
4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
CID 126633639
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile
CID 11485177
(4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 134188292
3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile
CID 72550437
3-(6-amino-4-methyl-3-pyridinyl)benzonitrile
CID 79020234
2-amino-6-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 46863663

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile (CID 118974589) is 3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile is C[C@@]1(c2sc(-c3cccc(C#N)c3)cc2Cl)Cc2ncncc2C(N)=N1.
What is the InChIKey of 3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile?
The InChIKey is ZCYWICRGFKUFMK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H14ClN5S/c1-19(7-15-13(18(22)25-19)9-23-10-24-15)17-14(20)6-16(26-17)12-4-2-3-11(5-12)8-21/h2-6,9-10H,7H2,1H3,(H2,22,25)/t19-/m0/s1.
What are the key properties of 3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile?
3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile has a molecular weight of 379.88 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile is sourced from PubChem (CID 118974589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).