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

C23H30N4O3 — CID 147633885

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide
SMILESCOC1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1
InChIInChI=1S/C23H30N4O3/c1-30-21-9-16(10-21)8-19-11-22(26-15-25-19)23(29)24-12-20(28)14-27-7-6-17-4-2-3-5-18(17)13-27/h2-5,11,15-16,20-21,28H,6-10,12-14H2,1H3,(H,24,29)/t16?,20-,21?/m0/s1
InChIKeyGGFZRTMATFEIJN-WJAMPBCPSA-N
MW410.52 g/mol
LogP1.59
Rot. Bonds8

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide (PubChem CID 147633885) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide
PubChem CID147633885
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide
SMILESCOC1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1
InChIInChI=1S/C23H30N4O3/c1-30-21-9-16(10-21)8-19-11-22(26-15-25-19)23(29)24-12-20(28)14-27-7-6-17-4-2-3-5-18(17)13-27/h2-5,11,15-16,20-21,28H,6-10,12-14H2,1H3,(H,24,29)/t16?,20-,21?/m0/s1
InChIKeyGGFZRTMATFEIJN-WJAMPBCPSA-N
XLogP1.59
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 146253808
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
CID 146843257
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide
CID 147382402
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 161237039
6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 158007785
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
CID 123175751
potassium [6-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]pyrimidin-4-yl]azanide
CID 156884819
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 118553840
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 158465715
N-[(2S)-3-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide
CID 162012287
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-methylpyrimidine-4-carboxamide
CID 144655418

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide (CID 147633885) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide is COC1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is GGFZRTMATFEIJN-WJAMPBCPSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-30-21-9-16(10-21)8-19-11-22(26-15-25-19)23(29)24-12-20(28)14-27-7-6-17-4-2-3-5-18(17)13-27/h2-5,11,15-16,20-21,28H,6-10,12-14H2,1H3,(H,24,29)/t16?,20-,21?/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 147633885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).