6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

C23H29N5O3 — CID 146253808

IUPAC6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1
InChIInChI=1S/C23H29N5O3/c1-16(29)28-11-17(12-28)8-20-9-22(26-15-25-20)23(31)24-10-21(30)14-27-7-6-18-4-2-3-5-19(18)13-27/h2-5,9,15,17,21,30H,6-8,10-14H2,1H3,(H,24,31)/t21-/m0/s1
InChIKeyOBMUJDBYTCCIBF-NRFANRHFSA-N
MW423.52 g/mol
LogP0.65
Rot. Bonds7

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

6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 146253808) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
PubChem CID146253808
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1
InChIInChI=1S/C23H29N5O3/c1-16(29)28-11-17(12-28)8-20-9-22(26-15-25-20)23(31)24-10-21(30)14-27-7-6-18-4-2-3-5-19(18)13-27/h2-5,9,15,17,21,30H,6-8,10-14H2,1H3,(H,24,31)/t21-/m0/s1
InChIKeyOBMUJDBYTCCIBF-NRFANRHFSA-N
XLogP0.65
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 158465715
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
CID 146843257
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 161237039
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide
CID 147633885
1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone
CID 147540213
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide
CID 147382402
6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 158007785
potassium [6-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]pyrimidin-4-yl]azanide
CID 156884819
6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 123459655
6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
CID 162278233
N-[(2S)-3-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide
CID 162012287
3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 146253808) is 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is CC(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.
What is the InChIKey of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The InChIKey is OBMUJDBYTCCIBF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-16(29)28-11-17(12-28)8-20-9-22(26-15-25-20)23(31)24-10-21(30)14-27-7-6-18-4-2-3-5-19(18)13-27/h2-5,9,15,17,21,30H,6-8,10-14H2,1H3,(H,24,31)/t21-/m0/s1.
What are the key properties of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 146253808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).