(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile

C21H18FN7 — CID 135342344

IUPAC(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCc1ccncc1-c1cc2cc(Nc3cnn(C(C)C#N)c3)ncc2c(N)c1F
InChIInChI=1S/C21H18FN7/c1-12-3-4-25-9-17(12)16-5-14-6-19(26-10-18(14)21(24)20(16)22)28-15-8-27-29(11-15)13(2)7-23/h3-6,8-11,13H,24H2,1-2H3,(H,26,28)
InChIKeyOLQCQJDTGHVLDC-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.35
Rot. Bonds4

About (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile

(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile (PubChem CID 135342344) has the molecular formula C21H18FN7 and a molecular weight of 387.42 g/mol. Its IUPAC name is (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile
PubChem CID135342344
Molecular FormulaC21H18FN7
Molecular Weight387.42 g/mol
Exact Mass387.16
IUPAC Name(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCc1ccncc1-c1cc2cc(Nc3cnn(C(C)C#N)c3)ncc2c(N)c1F
InChIInChI=1S/C21H18FN7/c1-12-3-4-25-9-17(12)16-5-14-6-19(26-10-18(14)21(24)20(16)22)28-15-8-27-29(11-15)13(2)7-23/h3-6,8-11,13H,24H2,1-2H3,(H,26,28)
InChIKeyOLQCQJDTGHVLDC-UHFFFAOYSA-N
XLogP4.35
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N2-((1S)-1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-2,6-pyridinediamine
CID 46866319
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135343562
Aminoquinazoline, 19
CID 24863072
5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
CID 156022479
2-((8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)amino)-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135342472
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-6-isopropyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135342932
2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310366
1-[6-(1,4-Diazepan-1-yl)-2-pyridinyl]-6-(6-methylpyrazin-2-yl)indazole
CID 137659673
7-[3-(trifluoromethyl)pyridin-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]cinnolin-4-amine
CID 11502982
N-[1-[8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53250077
3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile
CID 66559643
8-(1-methyl-1H-pyrazol-4-yl)-N-(2-methyl-4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile?
The IUPAC name of (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile (CID 135342344) is (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile?
The canonical SMILES for (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile is Cc1ccncc1-c1cc2cc(Nc3cnn(C(C)C#N)c3)ncc2c(N)c1F.
What is the InChIKey of (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile?
The InChIKey is OLQCQJDTGHVLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7/c1-12-3-4-25-9-17(12)16-5-14-6-19(26-10-18(14)21(24)20(16)22)28-15-8-27-29(11-15)13(2)7-23/h3-6,8-11,13H,24H2,1-2H3,(H,26,28).
What are the key properties of (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile?
(2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile has a molecular weight of 387.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 135342344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).