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

C21H29N5O2S — CID 118553952

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide
SMILESCCSCCNc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ncn1
InChIInChI=1S/C21H29N5O2S/c1-2-29-10-8-22-20-11-19(24-15-25-20)21(28)23-12-18(27)14-26-9-7-16-5-3-4-6-17(16)13-26/h3-6,11,15,18,27H,2,7-10,12-14H2,1H3,(H,23,28)(H,22,24,25)/t18-/m0/s1
InChIKeyZPBREZQDVYOUOQ-SFHVURJKSA-N
MW415.56 g/mol
LogP1.79
Rot. Bonds10

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide (PubChem CID 118553952) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide
PubChem CID118553952
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide
SMILESCCSCCNc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ncn1
InChIInChI=1S/C21H29N5O2S/c1-2-29-10-8-22-20-11-19(24-15-25-20)21(28)23-12-18(27)14-26-9-7-16-5-3-4-6-17(16)13-26/h3-6,11,15,18,27H,2,7-10,12-14H2,1H3,(H,23,28)(H,22,24,25)/t18-/m0/s1
InChIKeyZPBREZQDVYOUOQ-SFHVURJKSA-N
XLogP1.79
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 118553840
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 123195836
potassium [6-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]pyrimidin-4-yl]azanide
CID 156884819
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
CID 123860416
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-[(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-(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-[[1-(2-methylsulfanylethyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 123179103
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-(methylcarbamoyl)cyclobutyl]amino]pyrimidine-4-carboxamide
CID 123256687

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide (CID 118553952) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide is CCSCCNc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ncn1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide?
The InChIKey is ZPBREZQDVYOUOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-2-29-10-8-22-20-11-19(24-15-25-20)21(28)23-12-18(27)14-26-9-7-16-5-3-4-6-17(16)13-26/h3-6,11,15,18,27H,2,7-10,12-14H2,1H3,(H,23,28)(H,22,24,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 118553952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).