2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide

C22H29N5O2 — CID 139296854

IUPAC2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide
SMILESCc1cnc(NC2CNC2)cc1C(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H29N5O2/c1-15-9-24-21(26-18-10-23-11-18)8-20(15)22(29)25-12-19(28)14-27-7-6-16-4-2-3-5-17(16)13-27/h2-5,8-9,18-19,23,28H,6-7,10-14H2,1H3,(H,24,26)(H,25,29)
InChIKeyLJQJFQVCLOCRSW-UHFFFAOYSA-N
MW395.51 g/mol
LogP0.92
Rot. Bonds7

About 2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide

2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide (PubChem CID 139296854) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide
PubChem CID139296854
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide
SMILESCc1cnc(NC2CNC2)cc1C(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H29N5O2/c1-15-9-24-21(26-18-10-23-11-18)8-20(15)22(29)25-12-19(28)14-27-7-6-16-4-2-3-5-17(16)13-27/h2-5,8-9,18-19,23,28H,6-7,10-14H2,1H3,(H,24,26)(H,25,29)
InChIKeyLJQJFQVCLOCRSW-UHFFFAOYSA-N
XLogP0.92
TPSA89.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide
CID 139297146
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide
CID 118552455
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420
6-(azetidin-3-ylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 118552538
6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118552557
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
6-(cyclohexylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 139296800
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-hydroxycyclobutyl)amino]pyrimidine-4-carboxamide
CID 123172921
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 90241674
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
CID 118554065
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-(methylcarbamoyl)cyclobutyl]amino]pyrimidine-4-carboxamide
CID 123256687

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide?
The IUPAC name of 2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide (CID 139296854) is 2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide?
The canonical SMILES for 2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide is Cc1cnc(NC2CNC2)cc1C(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide?
The InChIKey is LJQJFQVCLOCRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-15-9-24-21(26-18-10-23-11-18)8-20(15)22(29)25-12-19(28)14-27-7-6-16-4-2-3-5-17(16)13-27/h2-5,8-9,18-19,23,28H,6-7,10-14H2,1H3,(H,24,26)(H,25,29).
What are the key properties of 2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide?
2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide is sourced from PubChem (CID 139296854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).