1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol

C25H27ClN6OS — CID 10458454

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
SMILESOC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClN6OS/c26-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)32-12-10-31(11-13-32)14-21(33)15-34-25-22-24(28-16-27-22)29-17-30-25/h1-9,16-17,21,23,33H,10-15H2,(H,27,28,29,30)
InChIKeyOXJDZJMHDWKDKV-UHFFFAOYSA-N
MW495.05 g/mol
LogP3.87
Rot. Bonds8

About 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol (PubChem CID 10458454) has the molecular formula C25H27ClN6OS and a molecular weight of 495.05 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
PubChem CID10458454
Molecular FormulaC25H27ClN6OS
Molecular Weight495.05 g/mol
Exact Mass494.17
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
SMILESOC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClN6OS/c26-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)32-12-10-31(11-13-32)14-21(33)15-34-25-22-24(28-16-27-22)29-17-30-25/h1-9,16-17,21,23,33H,10-15H2,(H,27,28,29,30)
InChIKeyOXJDZJMHDWKDKV-UHFFFAOYSA-N
XLogP3.87
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol (CID 10458454) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol is OC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The InChIKey is OXJDZJMHDWKDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6OS/c26-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)32-12-10-31(11-13-32)14-21(33)15-34-25-22-24(28-16-27-22)29-17-30-25/h1-9,16-17,21,23,33H,10-15H2,(H,27,28,29,30).
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol has a molecular weight of 495.05 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 10458454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).