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

C26H36N6O3 — CID 123351265

IUPAC6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N(C)C1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C26H36N6O3/c1-18(33)31(2)22-9-7-21(8-10-22)30-25-13-24(28-17-29-25)26(35)27-14-23(34)16-32-12-11-19-5-3-4-6-20(19)15-32/h3-6,13,17,21-23,34H,7-12,14-16H2,1-2H3,(H,27,35)(H,28,29,30)
InChIKeyBFLLACCZDMAHRM-UHFFFAOYSA-N
MW480.61 g/mol
LogP1.83
Rot. Bonds8

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

6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 123351265) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
PubChem CID123351265
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N(C)C1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C26H36N6O3/c1-18(33)31(2)22-9-7-21(8-10-22)30-25-13-24(28-17-29-25)26(35)27-14-23(34)16-32-12-11-19-5-3-4-6-20(19)15-32/h3-6,13,17,21-23,34H,7-12,14-16H2,1-2H3,(H,27,35)(H,28,29,30)
InChIKeyBFLLACCZDMAHRM-UHFFFAOYSA-N
XLogP1.83
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420
6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553957
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
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
CID 123175751
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073
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-(morpholine-4-carbonyl)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123488188
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 90241674
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-[[3-(methylcarbamoyl)cyclobutyl]amino]pyrimidine-4-carboxamide
CID 123256687
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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 123351265) is 6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is CC(=O)N(C)C1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)CC1.
What is the InChIKey of 6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The InChIKey is BFLLACCZDMAHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-18(33)31(2)22-9-7-21(8-10-22)30-25-13-24(28-17-29-25)26(35)27-14-23(34)16-32-12-11-19-5-3-4-6-20(19)15-32/h3-6,13,17,21-23,34H,7-12,14-16H2,1-2H3,(H,27,35)(H,28,29,30).
What are the key properties of 6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123351265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).