7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine

C26H28F2N6O2S — CID 118943980

IUPAC7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(C(F)(F)CN2CCC(N(C)c3ncnc4c3ccn4S(=O)(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C26H28F2N6O2S/c1-19-8-9-23(29-16-19)26(27,28)17-33-13-10-20(11-14-33)32(2)24-22-12-15-34(25(22)31-18-30-24)37(35,36)21-6-4-3-5-7-21/h3-9,12,15-16,18,20H,10-11,13-14,17H2,1-2H3
InChIKeyVZVDWPCOVCTMIA-UHFFFAOYSA-N
MW526.61 g/mol
LogP4.06
Rot. Bonds7

About 7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine

7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118943980) has the molecular formula C26H28F2N6O2S and a molecular weight of 526.61 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118943980
Molecular FormulaC26H28F2N6O2S
Molecular Weight526.61 g/mol
Exact Mass526.20
IUPAC Name7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(C(F)(F)CN2CCC(N(C)c3ncnc4c3ccn4S(=O)(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C26H28F2N6O2S/c1-19-8-9-23(29-16-19)26(27,28)17-33-13-10-20(11-14-33)32(2)24-22-12-15-34(25(22)31-18-30-24)37(35,36)21-6-4-3-5-7-21/h3-9,12,15-16,18,20H,10-11,13-14,17H2,1-2H3
InChIKeyVZVDWPCOVCTMIA-UHFFFAOYSA-N
XLogP4.06
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 118943980) is 7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(C(F)(F)CN2CCC(N(C)c3ncnc4c3ccn4S(=O)(=O)c3ccccc3)CC2)nc1.
What is the InChIKey of 7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VZVDWPCOVCTMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2S/c1-19-8-9-23(29-16-19)26(27,28)17-33-13-10-20(11-14-33)32(2)24-22-12-15-34(25(22)31-18-30-24)37(35,36)21-6-4-3-5-7-21/h3-9,12,15-16,18,20H,10-11,13-14,17H2,1-2H3.
What are the key properties of 7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 526.61 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118943980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).