7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C33H39FN6O2S — CID 177374445

IUPAC7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCCCC4)cc3)C2)CC1
InChIInChI=1S/C33H39FN6O2S/c34-25-8-6-24(7-9-25)30-21-40(33-31(30)32(35)36-22-37-33)27-14-16-38(17-15-27)18-23-19-39(20-23)26-10-12-29(13-11-26)43(41,42)28-4-2-1-3-5-28/h6-13,21-23,27-28H,1-5,14-20H2,(H2,35,36,37)
InChIKeyZLVOKDNPHNGLID-UHFFFAOYSA-N
MW602.78 g/mol
LogP5.70
Rot. Bonds7

About 7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 177374445) has the molecular formula C33H39FN6O2S and a molecular weight of 602.78 g/mol. Its IUPAC name is 7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID177374445
Molecular FormulaC33H39FN6O2S
Molecular Weight602.78 g/mol
Exact Mass602.28
IUPAC Name7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCCCC4)cc3)C2)CC1
InChIInChI=1S/C33H39FN6O2S/c34-25-8-6-24(7-9-25)30-21-40(33-31(30)32(35)36-22-37-33)27-14-16-38(17-15-27)18-23-19-39(20-23)26-10-12-29(13-11-26)43(41,42)28-4-2-1-3-5-28/h6-13,21-23,27-28H,1-5,14-20H2,(H2,35,36,37)
InChIKeyZLVOKDNPHNGLID-UHFFFAOYSA-N
XLogP5.70
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 177374445) is 7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCCCC4)cc3)C2)CC1.
What is the InChIKey of 7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZLVOKDNPHNGLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O2S/c34-25-8-6-24(7-9-25)30-21-40(33-31(30)32(35)36-22-37-33)27-14-16-38(17-15-27)18-23-19-39(20-23)26-10-12-29(13-11-26)43(41,42)28-4-2-1-3-5-28/h6-13,21-23,27-28H,1-5,14-20H2,(H2,35,36,37).
What are the key properties of 7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 602.78 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177374445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).