(5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone

C24H31N5O2 — CID 158958236

IUPAC(5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCC1CC2CN(C(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3)CC2CC1O
InChIInChI=1S/C24H31N5O2/c1-17-11-18-15-29(16-19(18)12-22(17)30)23(31)20-13-25-24(26-14-20)28-9-7-27(8-10-28)21-5-3-2-4-6-21/h2-6,13-14,17-19,22,30H,7-12,15-16H2,1H3
InChIKeyMGWNBEWTJLOTON-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.28
Rot. Bonds3

About (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone

(5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 158958236) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID158958236
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCC1CC2CN(C(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3)CC2CC1O
InChIInChI=1S/C24H31N5O2/c1-17-11-18-15-29(16-19(18)12-22(17)30)23(31)20-13-25-24(26-14-20)28-9-7-27(8-10-28)21-5-3-2-4-6-21/h2-6,13-14,17-19,22,30H,7-12,15-16H2,1H3
InChIKeyMGWNBEWTJLOTON-UHFFFAOYSA-N
XLogP2.28
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone with MolForge

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Related Compounds

US10906888, Example 3
CID 156595978
rac-(3aR,5S,6S,7aS)-2-[(2-anilinopyrimidin-5-yl)carbonyl]octahydro-1H-isoindole-5,6-diol
CID 56862961
1-[3-(1-Hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 68892689
(5,6-Dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 135144580
(5,6-Dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 135144585
[(3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
CID 141746017
2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide
CID 145673917
[(3aR,4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
CID 146186493
[(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
CID 153438794
2-[[4-Methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 155120350
(3aR*,5S*,6S*,7aS*)-2-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]octahydro-1H-isoindole-5,6-diol
CID 56871990
6-(4-ethylphenyl)-2-(4-hydroxypiperidin-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 71690424

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 158958236) is (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone is CC1CC2CN(C(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3)CC2CC1O.
What is the InChIKey of (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is MGWNBEWTJLOTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-17-11-18-15-29(16-19(18)12-22(17)30)23(31)20-13-25-24(26-14-20)28-9-7-27(8-10-28)21-5-3-2-4-6-21/h2-6,13-14,17-19,22,30H,7-12,15-16H2,1H3.
What are the key properties of (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone?
(5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 421.55 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 158958236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).