7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine

C17H17F2N5O3S — CID 118615492

IUPAC7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCC1CN(c2ncnc3c(S(=O)(=O)c4cc(F)cc(F)c4)c(N)[nH]c23)CCO1
InChIInChI=1S/C17H17F2N5O3S/c1-9-7-24(2-3-27-9)17-14-13(21-8-22-17)15(16(20)23-14)28(25,26)12-5-10(18)4-11(19)6-12/h4-6,8-9,23H,2-3,7,20H2,1H3
InChIKeyRNRHVGUAFZUDAZ-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.88
Rot. Bonds3

About 7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine

7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118615492) has the molecular formula C17H17F2N5O3S and a molecular weight of 409.42 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118615492
Molecular FormulaC17H17F2N5O3S
Molecular Weight409.42 g/mol
Exact Mass409.10
IUPAC Name7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCC1CN(c2ncnc3c(S(=O)(=O)c4cc(F)cc(F)c4)c(N)[nH]c23)CCO1
InChIInChI=1S/C17H17F2N5O3S/c1-9-7-24(2-3-27-9)17-14-13(21-8-22-17)15(16(20)23-14)28(25,26)12-5-10(18)4-11(19)6-12/h4-6,8-9,23H,2-3,7,20H2,1H3
InChIKeyRNRHVGUAFZUDAZ-UHFFFAOYSA-N
XLogP1.88
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118615492) is 7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine is CC1CN(c2ncnc3c(S(=O)(=O)c4cc(F)cc(F)c4)c(N)[nH]c23)CCO1.
What is the InChIKey of 7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is RNRHVGUAFZUDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O3S/c1-9-7-24(2-3-27-9)17-14-13(21-8-22-17)15(16(20)23-14)28(25,26)12-5-10(18)4-11(19)6-12/h4-6,8-9,23H,2-3,7,20H2,1H3.
What are the key properties of 7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 409.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118615492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).