2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H17ClN6 — CID 56877753

IUPAC2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCn1nc(-c2c(C#N)c(N)nc3c2CC(N)CC3)c2c(Cl)cccc21
InChIInChI=1S/C18H17ClN6/c1-25-14-4-2-3-12(19)16(14)17(24-25)15-10-7-9(21)5-6-13(10)23-18(22)11(15)8-20/h2-4,9H,5-7,21H2,1H3,(H2,22,23)
InChIKeyMTFWVUGVOCPSEH-UHFFFAOYSA-N
MW352.83 g/mol
LogP2.56
Rot. Bonds1

About 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 56877753) has the molecular formula C18H17ClN6 and a molecular weight of 352.83 g/mol. Its IUPAC name is 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID56877753
Molecular FormulaC18H17ClN6
Molecular Weight352.83 g/mol
Exact Mass352.12
IUPAC Name2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCn1nc(-c2c(C#N)c(N)nc3c2CC(N)CC3)c2c(Cl)cccc21
InChIInChI=1S/C18H17ClN6/c1-25-14-4-2-3-12(19)16(14)17(24-25)15-10-7-9(21)5-6-13(10)23-18(22)11(15)8-20/h2-4,9H,5-7,21H2,1H3,(H2,22,23)
InChIKeyMTFWVUGVOCPSEH-UHFFFAOYSA-N
XLogP2.56
TPSA106.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95477034
2-amino-4-(2,3-dichlorophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3255832
(6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95400703
acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 171709057
2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56861076
(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557470
(6S)-2-amino-6-methyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2020042
2-amino-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5197809
(6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95502462
(6R)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557092
(6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557091

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 56877753) is 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cn1nc(-c2c(C#N)c(N)nc3c2CC(N)CC3)c2c(Cl)cccc21.
What is the InChIKey of 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is MTFWVUGVOCPSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6/c1-25-14-4-2-3-12(19)16(14)17(24-25)15-10-7-9(21)5-6-13(10)23-18(22)11(15)8-20/h2-4,9H,5-7,21H2,1H3,(H2,22,23).
What are the key properties of 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 352.83 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 56877753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).