3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol

C23H25N7O2 — CID 142981769

IUPAC3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol
SMILESCC1=CC(Nc2nc3nc(Nc4cccc(O)c4)nc(N4CCOCC4)c3[nH]2)=CCC=C1
InChIInChI=1S/C23H25N7O2/c1-15-5-2-3-6-16(13-15)24-22-26-19-20(27-22)28-23(25-17-7-4-8-18(31)14-17)29-21(19)30-9-11-32-12-10-30/h2,4-8,13-14,31H,3,9-12H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyWOONOMRZMRUWFP-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.84
Rot. Bonds5

About 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol

3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol (PubChem CID 142981769) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol
PubChem CID142981769
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol
SMILESCC1=CC(Nc2nc3nc(Nc4cccc(O)c4)nc(N4CCOCC4)c3[nH]2)=CCC=C1
InChIInChI=1S/C23H25N7O2/c1-15-5-2-3-6-16(13-15)24-22-26-19-20(27-22)28-23(25-17-7-4-8-18(31)14-17)29-21(19)30-9-11-32-12-10-30/h2,4-8,13-14,31H,3,9-12H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyWOONOMRZMRUWFP-UHFFFAOYSA-N
XLogP3.84
TPSA111.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol with MolForge

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Related Compounds

2-N,8-N-bis(3-fluorophenyl)-6-morpholin-4-yl-7H-purine-2,8-diamine
CID 10410037
1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol
CID 142981790
S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine
CID 59769696
2-[[8-(3-methylanilino)-6-piperidin-1-yl-7H-purin-2-yl]amino]ethanol
CID 143341670
8-N-(3-methylphenyl)-2-N-(3-phenylpropyl)-6-piperidin-1-yl-7H-purine-2,8-diamine
CID 70989369
1-[3-[(4-morpholin-4-ylquinazolin-2-yl)amino]phenyl]ethanol
CID 50946885
N-(3,4-dimethoxyphenyl)-6-morpholin-4-yl-7H-purin-2-amine
CID 45493316
N-(3-fluorophenyl)-4-morpholin-4-ylquinazolin-2-amine
CID 39861394
8-methyl-N-(4-morpholin-4-ylphenyl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-amine
CID 25060894
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337
2-N-(3-methylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580405
N-(4-methylphenyl)-4-morpholin-4-ylquinazolin-2-amine;hydrochloride
CID 2910267

Frequently Asked Questions

What is the IUPAC name of 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol?
The IUPAC name of 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol (CID 142981769) is 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol?
The canonical SMILES for 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol is CC1=CC(Nc2nc3nc(Nc4cccc(O)c4)nc(N4CCOCC4)c3[nH]2)=CCC=C1.
What is the InChIKey of 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol?
The InChIKey is WOONOMRZMRUWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-15-5-2-3-6-16(13-15)24-22-26-19-20(27-22)28-23(25-17-7-4-8-18(31)14-17)29-21(19)30-9-11-32-12-10-30/h2,4-8,13-14,31H,3,9-12H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol?
3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol has a molecular weight of 431.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[(6-methylcyclohepta-1,4,6-trien-1-yl)amino]-6-morpholin-4-yl-7H-purin-2-yl]amino]phenol is sourced from PubChem (CID 142981769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).