(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H20N6O — CID 95557470

IUPAC(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccccc1-n1cc(-c2c(C#N)c(N)nc3c2C[C@@H](N)CC3)cn1
InChIInChI=1S/C20H20N6O/c1-27-18-5-3-2-4-17(18)26-11-12(10-24-26)19-14-8-13(22)6-7-16(14)25-20(23)15(19)9-21/h2-5,10-11,13H,6-8,22H2,1H3,(H2,23,25)/t13-/m0/s1
InChIKeyMLUQIPDQNBYQAC-ZDUSSCGKSA-N
MW360.42 g/mol
LogP2.21
Rot. Bonds3

About (6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 95557470) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is (6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID95557470
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccccc1-n1cc(-c2c(C#N)c(N)nc3c2C[C@@H](N)CC3)cn1
InChIInChI=1S/C20H20N6O/c1-27-18-5-3-2-4-17(18)26-11-12(10-24-26)19-14-8-13(22)6-7-16(14)25-20(23)15(19)9-21/h2-5,10-11,13H,6-8,22H2,1H3,(H2,23,25)/t13-/m0/s1
InChIKeyMLUQIPDQNBYQAC-ZDUSSCGKSA-N
XLogP2.21
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-2,6-diamino-4-(1-methyl-3-phenylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95402726
(6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95502462
2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3116798
2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56861076
2-amino-6-(cyclopropanecarbonyl)-4-(1-phenylpyrazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169412695
2-amino-4-(2-ethoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277774
2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3274886
2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56877753
(6S)-2-amino-4-(4-fluorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 728885
(6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95400703
2-amino-6-methyl-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5197805
2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3252807

Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 95557470) is (6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccccc1-n1cc(-c2c(C#N)c(N)nc3c2C[C@@H](N)CC3)cn1.
What is the InChIKey of (6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is MLUQIPDQNBYQAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N6O/c1-27-18-5-3-2-4-17(18)26-11-12(10-24-26)19-14-8-13(22)6-7-16(14)25-20(23)15(19)9-21/h2-5,10-11,13H,6-8,22H2,1H3,(H2,23,25)/t13-/m0/s1.
What are the key properties of (6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 95557470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).