1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol

C25H29N7O — CID 135671347

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol
SMILES[H]/N=c1\ncn(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2nc[nH]c12
InChIInChI=1S/C25H29N7O/c26-24-22-25(28-17-27-22)32(18-29-24)16-21(33)15-30-11-13-31(14-12-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,23,26,33H,11-16H2,(H,27,28)/b26-24-
InChIKeyYTSQOHSGCMXIBL-LCUIJRPUSA-N
MW443.56 g/mol
LogP2.01
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol (PubChem CID 135671347) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol
PubChem CID135671347
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol
SMILES[H]/N=c1\ncn(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2nc[nH]c12
InChIInChI=1S/C25H29N7O/c26-24-22-25(28-17-27-22)32(18-29-24)16-21(33)15-30-11-13-31(14-12-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,23,26,33H,11-16H2,(H,27,28)/b26-24-
InChIKeyYTSQOHSGCMXIBL-LCUIJRPUSA-N
XLogP2.01
TPSA97.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol
CID 135671349
(2R)-3-(6-imino-7H-purin-3-yl)propane-1,2-diol
CID 135839799
1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloropurin-9-yl)propan-2-ol
CID 10434515
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol
CID 10368535
3-[(2-methylphenyl)methyl]-7H-purin-6-imine
CID 135435061
1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone
CID 135930377
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
CID 15031176
3-(quinolin-2-ylmethyl)-7H-purin-6-imine
CID 138740765
(2S)-3-(4-benzhydrylpiperazin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 6975605
(2R)-3-[6-imino-8-(4-propylpiperazin-1-yl)-7H-purin-3-yl]propane-1,2-diol
CID 135750406
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride
CID 67538552

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol (CID 135671347) is 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol is [H]/N=c1\ncn(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2nc[nH]c12.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol?
The InChIKey is YTSQOHSGCMXIBL-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H29N7O/c26-24-22-25(28-17-27-22)32(18-29-24)16-21(33)15-30-11-13-31(14-12-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,23,26,33H,11-16H2,(H,27,28)/b26-24-.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol has a molecular weight of 443.56 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol is sourced from PubChem (CID 135671347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).