1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol

C25H33N5O3S — CID 58293114

IUPAC1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCC(O)(c3ccccc3)CC2)CC1
InChIInChI=1S/C25H33N5O3S/c1-29(24-22-11-14-26-23(22)27-18-28-24)21-9-7-19(8-10-21)17-34(32,33)30-15-12-25(31,13-16-30)20-5-3-2-4-6-20/h2-6,11,14,18-19,21,31H,7-10,12-13,15-17H2,1H3,(H,26,27,28)
InChIKeyXJINRZRZZTULKI-UHFFFAOYSA-N
MW483.64 g/mol
LogP3.27
Rot. Bonds6

About 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol

1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol (PubChem CID 58293114) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol
PubChem CID58293114
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCC(O)(c3ccccc3)CC2)CC1
InChIInChI=1S/C25H33N5O3S/c1-29(24-22-11-14-26-23(22)27-18-28-24)21-9-7-19(8-10-21)17-34(32,33)30-15-12-25(31,13-16-30)20-5-3-2-4-6-20/h2-6,11,14,18-19,21,31H,7-10,12-13,15-17H2,1H3,(H,26,27,28)
InChIKeyXJINRZRZZTULKI-UHFFFAOYSA-N
XLogP3.27
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol (CID 58293114) is 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCC(O)(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol?
The InChIKey is XJINRZRZZTULKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-29(24-22-11-14-26-23(22)27-18-28-24)21-9-7-19(8-10-21)17-34(32,33)30-15-12-25(31,13-16-30)20-5-3-2-4-6-20/h2-6,11,14,18-19,21,31H,7-10,12-13,15-17H2,1H3,(H,26,27,28).
What are the key properties of 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol?
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol has a molecular weight of 483.64 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 58293114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).