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

C25H34N6O3 — CID 118553957

IUPAC6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESCC(=O)NC1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C25H34N6O3/c1-17(32)29-20-6-8-21(9-7-20)30-24-12-23(27-16-28-24)25(34)26-13-22(33)15-31-11-10-18-4-2-3-5-19(18)14-31/h2-5,12,16,20-22,33H,6-11,13-15H2,1H3,(H,26,34)(H,29,32)(H,27,28,30)/t20?,21?,22-/m0/s1
InChIKeyLENCHDNAXXPQFW-HRTMPFAESA-N
MW466.59 g/mol
LogP1.48
Rot. Bonds8

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

6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 118553957) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
PubChem CID118553957
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESCC(=O)NC1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C25H34N6O3/c1-17(32)29-20-6-8-21(9-7-20)30-24-12-23(27-16-28-24)25(34)26-13-22(33)15-31-11-10-18-4-2-3-5-19(18)14-31/h2-5,12,16,20-22,33H,6-11,13-15H2,1H3,(H,26,34)(H,29,32)(H,27,28,30)/t20?,21?,22-/m0/s1
InChIKeyLENCHDNAXXPQFW-HRTMPFAESA-N
XLogP1.48
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(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
6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 123351265
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 90241674
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-[(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
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-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 118553957) is 6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is CC(=O)NC1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.
What is the InChIKey of 6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The InChIKey is LENCHDNAXXPQFW-HRTMPFAESA-N. The full InChI is InChI=1S/C25H34N6O3/c1-17(32)29-20-6-8-21(9-7-20)30-24-12-23(27-16-28-24)25(34)26-13-22(33)15-31-11-10-18-4-2-3-5-19(18)14-31/h2-5,12,16,20-22,33H,6-11,13-15H2,1H3,(H,26,34)(H,29,32)(H,27,28,30)/t20?,21?,22-/m0/s1.
What are the key properties of 6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).