4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine

C32H42N8O2 — CID 91230076

IUPAC4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
SMILESC=C(C)Cn1cc(-c2nc(N3CCOCC3)c3nc(CN4CCC(N5CCOCC5)CC4)n(C)c3n2)c2ccccc21
InChIInChI=1S/C32H42N8O2/c1-23(2)20-40-21-26(25-6-4-5-7-27(25)40)30-34-31-29(32(35-30)39-14-18-42-19-15-39)33-28(36(31)3)22-37-10-8-24(9-11-37)38-12-16-41-17-13-38/h4-7,21,24H,1,8-20,22H2,2-3H3
InChIKeyLAVCINVREJKCQH-UHFFFAOYSA-N
MW570.74 g/mol
LogP3.69
Rot. Bonds7

About 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine

4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine (PubChem CID 91230076) has the molecular formula C32H42N8O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
PubChem CID91230076
Molecular FormulaC32H42N8O2
Molecular Weight570.74 g/mol
Exact Mass570.34
IUPAC Name4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
SMILESC=C(C)Cn1cc(-c2nc(N3CCOCC3)c3nc(CN4CCC(N5CCOCC5)CC4)n(C)c3n2)c2ccccc21
InChIInChI=1S/C32H42N8O2/c1-23(2)20-40-21-26(25-6-4-5-7-27(25)40)30-34-31-29(32(35-30)39-14-18-42-19-15-39)33-28(36(31)3)22-37-10-8-24(9-11-37)38-12-16-41-17-13-38/h4-7,21,24H,1,8-20,22H2,2-3H3
InChIKeyLAVCINVREJKCQH-UHFFFAOYSA-N
XLogP3.69
TPSA76.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine with MolForge

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Related Compounds

n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
Vabametkib
CID 73504719
5-(2-Morpholin-4-Yl-7-Pyridin-3-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine
CID 24889936
Pyrazolo pyrimidine, 5k
CID 25196900
4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine
CID 46225260
2-[1-({2-[2-(Dimethylamino)-1h-Benzimidazol-1-Yl]-9-Methyl-6-(Morpholin-4-Yl)-9h-Purin-8-Yl}methyl)piperidin-4-Yl]propan-2-Ol
CID 59605870
US9266891, III-19
CID 90161075
US10703755, Example 109
CID 132077032
2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
CID 132077296
4-(2-(4-Fluorophenyl)-7-{[(2-methoxyethyl)methylamino] methyl}imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamine
CID 24887881

Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine (CID 91230076) is 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine is C=C(C)Cn1cc(-c2nc(N3CCOCC3)c3nc(CN4CCC(N5CCOCC5)CC4)n(C)c3n2)c2ccccc21.
What is the InChIKey of 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The InChIKey is LAVCINVREJKCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O2/c1-23(2)20-40-21-26(25-6-4-5-7-27(25)40)30-34-31-29(32(35-30)39-14-18-42-19-15-39)33-28(36(31)3)22-37-10-8-24(9-11-37)38-12-16-41-17-13-38/h4-7,21,24H,1,8-20,22H2,2-3H3.
What are the key properties of 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine has a molecular weight of 570.74 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-2-[1-(2-methylprop-2-enyl)indol-3-yl]-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine is sourced from PubChem (CID 91230076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).