1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol

C26H31N7O4S — CID 91885443

IUPAC1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C26H31N7O4S/c1-16(2)38(35,36)22-7-5-4-6-20(22)29-25-23-24(28-15-27-23)31-26(32-25)30-19-9-8-17(14-21(19)37-3)33-12-10-18(34)11-13-33/h4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyOFRMASLPWOMYHN-UHFFFAOYSA-N
MW537.65 g/mol
LogP3.99
Rot. Bonds8

About 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol

1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol (PubChem CID 91885443) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol
PubChem CID91885443
Molecular FormulaC26H31N7O4S
Molecular Weight537.65 g/mol
Exact Mass537.22
IUPAC Name1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C26H31N7O4S/c1-16(2)38(35,36)22-7-5-4-6-20(22)29-25-23-24(28-15-27-23)31-26(32-25)30-19-9-8-17(14-21(19)37-3)33-12-10-18(34)11-13-33/h4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyOFRMASLPWOMYHN-UHFFFAOYSA-N
XLogP3.99
TPSA145.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol (CID 91885443) is 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol is COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1.
What is the InChIKey of 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol?
The InChIKey is OFRMASLPWOMYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-16(2)38(35,36)22-7-5-4-6-20(22)29-25-23-24(28-15-27-23)31-26(32-25)30-19-9-8-17(14-21(19)37-3)33-12-10-18(34)11-13-33/h4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32).
What are the key properties of 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol?
1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 537.65 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 91885443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).