6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C22H29N5O2S — CID 59534836

IUPAC6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCC(C)Cn1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cn1
InChIInChI=1S/C22H29N5O2S/c1-16(2)14-26-15-19(12-24-26)18-10-17-4-7-23-13-21(17)22(11-18)25-20-5-8-27(9-6-20)30(3,28)29/h4,7,10-13,15-16,20,25H,5-6,8-9,14H2,1-3H3
InChIKeyPKGASYCXYFWNFK-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.59
Rot. Bonds6

About 6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534836) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534836
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCC(C)Cn1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cn1
InChIInChI=1S/C22H29N5O2S/c1-16(2)14-26-15-19(12-24-26)18-10-17-4-7-23-13-21(17)22(11-18)25-20-5-8-27(9-6-20)30(3,28)29/h4,7,10-13,15-16,20,25H,5-6,8-9,14H2,1-3H3
InChIKeyPKGASYCXYFWNFK-UHFFFAOYSA-N
XLogP3.59
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine
CID 164610927
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine
CID 164618451
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-(2-phenyl-4-pyridinyl)quinolin-4-amine
CID 164628562
2-[4-[4-(1-Methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide
CID 118660623
4-Benzyl-7-(1-piperidin-4-ylpyrazol-4-yl)quinoline
CID 137642817
N-[[1-[(1-isopropylpyrazol-4-yl)methyl]-3-piperidyl]methyl]quinoline-8-sulfonamide
CID 24818878
7-(1-Methylpyrazol-4-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile
CID 71553439
N-(3,4-difluorophenyl)-7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-amine
CID 137641084
N-(2-fluorophenyl)-7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-amine
CID 137647753
N-(4-methylphenyl)-7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-amine
CID 137649302
N-(3-fluorophenyl)-7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-amine
CID 137654891
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(1-methylpyrazol-4-yl)quinolin-4-amine
CID 164610592

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534836) is 6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CC(C)Cn1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cn1.
What is the InChIKey of 6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is PKGASYCXYFWNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-16(2)14-26-15-19(12-24-26)18-10-17-4-7-23-13-21(17)22(11-18)25-20-5-8-27(9-6-20)30(3,28)29/h4,7,10-13,15-16,20,25H,5-6,8-9,14H2,1-3H3.
What are the key properties of 6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 427.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methylpropyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).