N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C17H18FN5O2S — CID 118869001

IUPACN-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cncc(F)c2)C1
InChIInChI=1S/C17H18FN5O2S/c1-23(17-15-2-3-20-16(15)21-10-22-17)13-4-11(5-13)9-26(24,25)14-6-12(18)7-19-8-14/h2-3,6-8,10-11,13H,4-5,9H2,1H3,(H,20,21,22)
InChIKeyXQZMCWSNDJGPHN-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.18
Rot. Bonds5

About N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118869001) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118869001
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC NameN-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cncc(F)c2)C1
InChIInChI=1S/C17H18FN5O2S/c1-23(17-15-2-3-20-16(15)21-10-22-17)13-4-11(5-13)9-26(24,25)14-6-12(18)7-19-8-14/h2-3,6-8,10-11,13H,4-5,9H2,1H3,(H,20,21,22)
InChIKeyXQZMCWSNDJGPHN-UHFFFAOYSA-N
XLogP2.18
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118869001) is N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cncc(F)c2)C1.
What is the InChIKey of N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XQZMCWSNDJGPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-23(17-15-2-3-20-16(15)21-10-22-17)13-4-11(5-13)9-26(24,25)14-6-12(18)7-19-8-14/h2-3,6-8,10-11,13H,4-5,9H2,1H3,(H,20,21,22).
What are the key properties of N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 375.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-fluoro-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118869001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).