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

C24H33N5O3 — CID 118553856

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
SMILESCOC1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C24H33N5O3/c1-32-21-8-6-19(7-9-21)28-23-12-22(26-16-27-23)24(31)25-13-20(30)15-29-11-10-17-4-2-3-5-18(17)14-29/h2-5,12,16,19-21,30H,6-11,13-15H2,1H3,(H,25,31)(H,26,27,28)/t19?,20-,21?/m0/s1
InChIKeyKYXJYLIQHUUMTG-KBWCOIMZSA-N
MW439.56 g/mol
LogP2.00
Rot. Bonds8

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide (PubChem CID 118553856) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
PubChem CID118553856
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
SMILESCOC1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C24H33N5O3/c1-32-21-8-6-19(7-9-21)28-23-12-22(26-16-27-23)24(31)25-13-20(30)15-29-11-10-17-4-2-3-5-18(17)14-29/h2-5,12,16,19-21,30H,6-11,13-15H2,1H3,(H,25,31)(H,26,27,28)/t19?,20-,21?/m0/s1
InChIKeyKYXJYLIQHUUMTG-KBWCOIMZSA-N
XLogP2.00
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

Pemrametostat
CID 90241742
Epz015666
CID 90241673
Gsk591
CID 117072552
N-(cyclopropylmethyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide
CID 145998143
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001755
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67463698
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 118553913
N-(cyclopropylmethyl)-2-(methyl(phenethyl)amino)-6-morpholinopyrimidine-4-carboxamide
CID 145998142
N-(cyclopropylmethyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide
CID 145998145
N-(cyclopropylmethyl)-6-morpholin-4-yl-2-[2-phenylethyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 148619984
N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide
CID 150279596
N-(cyclopropylmethyl)-2-[methyl-[2-(2-methylphenyl)ethyl]amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321077

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide (CID 118553856) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide is COC1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide?
The InChIKey is KYXJYLIQHUUMTG-KBWCOIMZSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-32-21-8-6-19(7-9-21)28-23-12-22(26-16-27-23)24(31)25-13-20(30)15-29-11-10-17-4-2-3-5-18(17)14-29/h2-5,12,16,19-21,30H,6-11,13-15H2,1H3,(H,25,31)(H,26,27,28)/t19?,20-,21?/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.00, 8 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-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).