1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol

C25H28ClN7O — CID 135671349

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol
SMILES[H]/N=c1\ncn(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2nc(Cl)[nH]c12
InChIInChI=1S/C25H28ClN7O/c26-25-29-21-23(27)28-17-33(24(21)30-25)16-20(34)15-31-11-13-32(14-12-31)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,20,22,27,34H,11-16H2,(H,29,30)/b27-23-
InChIKeyOCFPJVZCZZSRNT-VYIQYICTSA-N
MW478.00 g/mol
LogP2.66
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol (PubChem CID 135671349) has the molecular formula C25H28ClN7O and a molecular weight of 478.00 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol
PubChem CID135671349
Molecular FormulaC25H28ClN7O
Molecular Weight478.00 g/mol
Exact Mass477.20
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol
SMILES[H]/N=c1\ncn(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2nc(Cl)[nH]c12
InChIInChI=1S/C25H28ClN7O/c26-25-29-21-23(27)28-17-33(24(21)30-25)16-20(34)15-31-11-13-32(14-12-31)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,20,22,27,34H,11-16H2,(H,29,30)/b27-23-
InChIKeyOCFPJVZCZZSRNT-VYIQYICTSA-N
XLogP2.66
TPSA97.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol (CID 135671349) is 1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol is [H]/N=c1\ncn(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2nc(Cl)[nH]c12.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol?
The InChIKey is OCFPJVZCZZSRNT-VYIQYICTSA-N. The full InChI is InChI=1S/C25H28ClN7O/c26-25-29-21-23(27)28-17-33(24(21)30-25)16-20(34)15-31-11-13-32(14-12-31)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,20,22,27,34H,11-16H2,(H,29,30)/b27-23-.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol has a molecular weight of 478.00 g/mol, XLogP of 2.66, 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-(8-chloro-6-imino-7H-purin-3-yl)propan-2-ol is sourced from PubChem (CID 135671349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).