(4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate

C28H30FN5O4S — CID 121415377

IUPAC(4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCC(CNc3ncc4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)C(F)C2)cc1
InChIInChI=1S/C28H30FN5O4S/c1-19-3-7-21(8-4-19)18-38-28(35)33-13-11-22(25(29)17-33)15-30-27-31-16-23-12-14-34(26(23)32-27)39(36,37)24-9-5-20(2)6-10-24/h3-10,12,14,16,22,25H,11,13,15,17-18H2,1-2H3,(H,30,31,32)
InChIKeyCCTXBYXWTKULRS-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.69
Rot. Bonds7

About (4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 121415377) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID121415377
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Name(4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCC(CNc3ncc4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)C(F)C2)cc1
InChIInChI=1S/C28H30FN5O4S/c1-19-3-7-21(8-4-19)18-38-28(35)33-13-11-22(25(29)17-33)15-30-27-31-16-23-12-14-34(26(23)32-27)39(36,37)24-9-5-20(2)6-10-24/h3-10,12,14,16,22,25H,11,13,15,17-18H2,1-2H3,(H,30,31,32)
InChIKeyCCTXBYXWTKULRS-UHFFFAOYSA-N
XLogP4.69
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 121415377) is (4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CCC(CNc3ncc4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)C(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is CCTXBYXWTKULRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-19-3-7-21(8-4-19)18-38-28(35)33-13-11-22(25(29)17-33)15-30-27-31-16-23-12-14-34(26(23)32-27)39(36,37)24-9-5-20(2)6-10-24/h3-10,12,14,16,22,25H,11,13,15,17-18H2,1-2H3,(H,30,31,32).
What are the key properties of (4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-fluoro-4-[[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121415377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).