6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

C24H31N5O4 — CID 123459655

IUPAC6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Oc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C24H31N5O4/c1-17(30)29-10-7-21(8-11-29)33-23-12-22(26-16-27-23)24(32)25-13-20(31)15-28-9-6-18-4-2-3-5-19(18)14-28/h2-5,12,16,20-21,31H,6-11,13-15H2,1H3,(H,25,32)
InChIKeyJGDBTYCKKFUSJD-UHFFFAOYSA-N
MW453.54 g/mol
LogP1.02
Rot. Bonds7

About 6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 123459655) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
PubChem CID123459655
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Oc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C24H31N5O4/c1-17(30)29-10-7-21(8-11-29)33-23-12-22(26-16-27-23)24(32)25-13-20(31)15-28-9-6-18-4-2-3-5-19(18)14-28/h2-5,12,16,20-21,31H,6-11,13-15H2,1H3,(H,25,32)
InChIKeyJGDBTYCKKFUSJD-UHFFFAOYSA-N
XLogP1.02
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 146253808
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 118553927
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420
potassium [6-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]pyrimidin-4-yl]azanide
CID 156884819
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-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
CID 123175751
6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553957
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118611143
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 118553956
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 123608891
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 175138870

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 123459655) is 6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Oc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)CC1.
What is the InChIKey of 6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The InChIKey is JGDBTYCKKFUSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-17(30)29-10-7-21(8-11-29)33-23-12-22(26-16-27-23)24(32)25-13-20(31)15-28-9-6-18-4-2-3-5-19(18)14-28/h2-5,12,16,20-21,31H,6-11,13-15H2,1H3,(H,25,32).
What are the key properties of 6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123459655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).