6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide

C25H34N6O3 — CID 130214978

IUPAC6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)N(C)C[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C25H34N6O3/c1-18(32)31-11-8-21(9-12-31)28-24-13-23(26-17-27-24)25(34)29(2)15-22(33)16-30-10-7-19-5-3-4-6-20(19)14-30/h3-6,13,17,21-22,33H,7-12,14-16H2,1-2H3,(H,26,27,28)/t22-/m0/s1
InChIKeyQRDXWAXSFSKFRJ-QFIPXVFZSA-N
MW466.59 g/mol
LogP1.39
Rot. Bonds7

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

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 130214978) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide
PubChem CID130214978
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)N(C)C[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C25H34N6O3/c1-18(32)31-11-8-21(9-12-31)28-24-13-23(26-17-27-24)25(34)29(2)15-22(33)16-30-10-7-19-5-3-4-6-20(19)14-30/h3-6,13,17,21-22,33H,7-12,14-16H2,1-2H3,(H,26,27,28)/t22-/m0/s1
InChIKeyQRDXWAXSFSKFRJ-QFIPXVFZSA-N
XLogP1.39
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 118553927
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide
CID 118552589
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118611143
6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 123351265
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
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420
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
6-(cyclohexylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 139296800
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553957
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfanylethyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 123179103

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide (CID 130214978) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)N(C)C[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.
What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is QRDXWAXSFSKFRJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-18(32)31-11-8-21(9-12-31)28-24-13-23(26-17-27-24)25(34)29(2)15-22(33)16-30-10-7-19-5-3-4-6-20(19)14-30/h3-6,13,17,21-22,33H,7-12,14-16H2,1-2H3,(H,26,27,28)/t22-/m0/s1.
What are the key properties of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide?
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 1.39, 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)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 130214978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).