N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide

C22H26N6O2 — CID 118553946

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide
SMILESCn1ccc(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)n1
InChIInChI=1S/C22H26N6O2/c1-27-10-8-20(26-27)25-21-12-17(6-9-23-21)22(30)24-13-19(29)15-28-11-7-16-4-2-3-5-18(16)14-28/h2-6,8-10,12,19,29H,7,11,13-15H2,1H3,(H,24,30)(H,23,25,26)/t19-/m0/s1
InChIKeySAUMYCWBFOODKF-IBGZPJMESA-N
MW406.49 g/mol
LogP1.71
Rot. Bonds7

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide (PubChem CID 118553946) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide
PubChem CID118553946
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide
SMILESCn1ccc(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)n1
InChIInChI=1S/C22H26N6O2/c1-27-10-8-20(26-27)25-21-12-17(6-9-23-21)22(30)24-13-19(29)15-28-11-7-16-4-2-3-5-18(16)14-28/h2-6,8-10,12,19,29H,7,11,13-15H2,1H3,(H,24,30)(H,23,25,26)/t19-/m0/s1
InChIKeySAUMYCWBFOODKF-IBGZPJMESA-N
XLogP1.71
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide
CID 123265124
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyridin-3-ylmethylamino)pyridine-4-carboxamide
CID 123956111
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide
CID 123423278
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane
CID 145015056
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123405582
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide
CID 153036194
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide
CID 118552455
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide
CID 152996960
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
CID 123860416

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide (CID 118553946) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide is Cn1ccc(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)n1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide?
The InChIKey is SAUMYCWBFOODKF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N6O2/c1-27-10-8-20(26-27)25-21-12-17(6-9-23-21)22(30)24-13-19(29)15-28-11-7-16-4-2-3-5-18(16)14-28/h2-6,8-10,12,19,29H,7,11,13-15H2,1H3,(H,24,30)(H,23,25,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 118553946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).