7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C26H27N5O3S — CID 162659547

IUPAC7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=CS(=O)(=O)N1CCC(Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H27N5O3S/c1-2-35(32,33)31-14-12-19(13-15-31)16-30-17-23(24-25(27)28-18-29-26(24)30)20-8-10-22(11-9-20)34-21-6-4-3-5-7-21/h2-11,17-19H,1,12-16H2,(H2,27,28,29)
InChIKeyPBXAFNMLIHPLNY-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.66
Rot. Bonds7

About 7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 162659547) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID162659547
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=CS(=O)(=O)N1CCC(Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H27N5O3S/c1-2-35(32,33)31-14-12-19(13-15-31)16-30-17-23(24-25(27)28-18-29-26(24)30)20-8-10-22(11-9-20)34-21-6-4-3-5-7-21/h2-11,17-19H,1,12-16H2,(H2,27,28,29)
InChIKeyPBXAFNMLIHPLNY-UHFFFAOYSA-N
XLogP4.66
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 162659547) is 7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is C=CS(=O)(=O)N1CCC(Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PBXAFNMLIHPLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-2-35(32,33)31-14-12-19(13-15-31)16-30-17-23(24-25(27)28-18-29-26(24)30)20-8-10-22(11-9-20)34-21-6-4-3-5-7-21/h2-11,17-19H,1,12-16H2,(H2,27,28,29).
What are the key properties of 7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 489.60 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-ethenylsulfonylpiperidin-4-yl)methyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162659547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).