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

C23H32N6O3S — CID 139297266

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESCS(=O)CCN1CC(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)C1
InChIInChI=1S/C23H32N6O3S/c1-33(32)9-8-29-13-19(14-29)27-22-10-21(25-16-26-22)23(31)24-11-20(30)15-28-7-6-17-4-2-3-5-18(17)12-28/h2-5,10,16,19-20,30H,6-9,11-15H2,1H3,(H,24,31)(H,25,26,27)
InChIKeyGDVANFNPQCPPEI-UHFFFAOYSA-N
MW472.62 g/mol
LogP0.10
Rot. Bonds10

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 139297266) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID139297266
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESCS(=O)CCN1CC(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)C1
InChIInChI=1S/C23H32N6O3S/c1-33(32)9-8-29-13-19(14-29)27-22-10-21(25-16-26-22)23(31)24-11-20(30)15-28-7-6-17-4-2-3-5-18(17)12-28/h2-5,10,16,19-20,30H,6-9,11-15H2,1H3,(H,24,31)(H,25,26,27)
InChIKeyGDVANFNPQCPPEI-UHFFFAOYSA-N
XLogP0.10
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(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-[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-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
CID 123175751
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-(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-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide
CID 139297189

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide (CID 139297266) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide is CS(=O)CCN1CC(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is GDVANFNPQCPPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-33(32)9-8-29-13-19(14-29)27-22-10-21(25-16-26-22)23(31)24-11-20(30)15-28-7-6-17-4-2-3-5-18(17)12-28/h2-5,10,16,19-20,30H,6-9,11-15H2,1H3,(H,24,31)(H,25,26,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 472.62 g/mol, XLogP of 0.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 139297266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).