4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol

C29H36N8O3S — CID 23504684

IUPAC4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol
SMILESCCn1cnc2c(Nc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C29H36N8O3S/c1-2-35-20-30-26-27(33-29(34-28(26)35)32-22-8-12-24(38)13-9-22)31-21-10-14-25(15-11-21)41(39,40)37-18-16-36(17-19-37)23-6-4-3-5-7-23/h3-7,10-11,14-15,20,22,24,38H,2,8-9,12-13,16-19H2,1H3,(H2,31,32,33,34)
InChIKeyPAKZIMFWBUQFCQ-UHFFFAOYSA-N
MW576.73 g/mol
LogP3.82
Rot. Bonds8

About 4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol

4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 23504684) has the molecular formula C29H36N8O3S and a molecular weight of 576.73 g/mol. Its IUPAC name is 4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol
PubChem CID23504684
Molecular FormulaC29H36N8O3S
Molecular Weight576.73 g/mol
Exact Mass576.26
IUPAC Name4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol
SMILESCCn1cnc2c(Nc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C29H36N8O3S/c1-2-35-20-30-26-27(33-29(34-28(26)35)32-22-8-12-24(38)13-9-22)31-21-10-14-25(15-11-21)41(39,40)37-18-16-36(17-19-37)23-6-4-3-5-7-23/h3-7,10-11,14-15,20,22,24,38H,2,8-9,12-13,16-19H2,1H3,(H2,31,32,33,34)
InChIKeyPAKZIMFWBUQFCQ-UHFFFAOYSA-N
XLogP3.82
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol (CID 23504684) is 4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol is CCn1cnc2c(Nc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of 4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is PAKZIMFWBUQFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3S/c1-2-35-20-30-26-27(33-29(34-28(26)35)32-22-8-12-24(38)13-9-22)31-21-10-14-25(15-11-21)41(39,40)37-18-16-36(17-19-37)23-6-4-3-5-7-23/h3-7,10-11,14-15,20,22,24,38H,2,8-9,12-13,16-19H2,1H3,(H2,31,32,33,34).
What are the key properties of 4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol?
4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 576.73 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 23504684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).