N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide

C19H22FN5O2S — CID 138743123

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide
SMILESCn1cc(-c2cccc(NS(=O)(=O)C3CCCCC3)c2F)c2c(N)ncnc21
InChIInChI=1S/C19H22FN5O2S/c1-25-10-14(16-18(21)22-11-23-19(16)25)13-8-5-9-15(17(13)20)24-28(26,27)12-6-3-2-4-7-12/h5,8-12,24H,2-4,6-7H2,1H3,(H2,21,22,23)
InChIKeyTUYXBQNRMZCKPH-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.43
Rot. Bonds4

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide (PubChem CID 138743123) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide
PubChem CID138743123
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide
SMILESCn1cc(-c2cccc(NS(=O)(=O)C3CCCCC3)c2F)c2c(N)ncnc21
InChIInChI=1S/C19H22FN5O2S/c1-25-10-14(16-18(21)22-11-23-19(16)25)13-8-5-9-15(17(13)20)24-28(26,27)12-6-3-2-4-7-12/h5,8-12,24H,2-4,6-7H2,1H3,(H2,21,22,23)
InChIKeyTUYXBQNRMZCKPH-UHFFFAOYSA-N
XLogP3.43
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide (CID 138743123) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide is Cn1cc(-c2cccc(NS(=O)(=O)C3CCCCC3)c2F)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide?
The InChIKey is TUYXBQNRMZCKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-25-10-14(16-18(21)22-11-23-19(16)25)13-8-5-9-15(17(13)20)24-28(26,27)12-6-3-2-4-7-12/h5,8-12,24H,2-4,6-7H2,1H3,(H2,21,22,23).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide has a molecular weight of 403.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]cyclohexanesulfonamide is sourced from PubChem (CID 138743123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).