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SNUSHWWWEWJAEK-UHFFFAOYSA-N

C17H16F3N5O3S — CID 118615578

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-(benzenesulfonyl)-4-[2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(N3CCOC(C(F)(F)F)C3)ncnc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16F3N5O3S/c18-17(19,20)11-8-25(6-7-28-11)16-13-12(22-9-23-16)14(15(21)24-13)29(26,27)10-4-2-1-3-5-10/h1-5,9,11,24H,6-8,21H2
InChIKeySNUSHWWWEWJAEK-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.14
Rot. Bonds3

About SNUSHWWWEWJAEK-UHFFFAOYSA-N

SNUSHWWWEWJAEK-UHFFFAOYSA-N (PubChem CID 118615578) has the molecular formula C17H16F3N5O3S and a molecular weight of 427.41 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-[2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound NameSNUSHWWWEWJAEK-UHFFFAOYSA-N
PubChem CID118615578
Molecular FormulaC17H16F3N5O3S
Molecular Weight427.41 g/mol
Exact Mass427.09
IUPAC Name7-(benzenesulfonyl)-4-[2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(N3CCOC(C(F)(F)F)C3)ncnc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16F3N5O3S/c18-17(19,20)11-8-25(6-7-28-11)16-13-12(22-9-23-16)14(15(21)24-13)29(26,27)10-4-2-1-3-5-10/h1-5,9,11,24H,6-8,21H2
InChIKeySNUSHWWWEWJAEK-UHFFFAOYSA-N
XLogP2.14
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of SNUSHWWWEWJAEK-UHFFFAOYSA-N?
The IUPAC name of SNUSHWWWEWJAEK-UHFFFAOYSA-N (CID 118615578) is 7-(benzenesulfonyl)-4-[2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for SNUSHWWWEWJAEK-UHFFFAOYSA-N?
The canonical SMILES for SNUSHWWWEWJAEK-UHFFFAOYSA-N is Nc1[nH]c2c(N3CCOC(C(F)(F)F)C3)ncnc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of SNUSHWWWEWJAEK-UHFFFAOYSA-N?
The InChIKey is SNUSHWWWEWJAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3S/c18-17(19,20)11-8-25(6-7-28-11)16-13-12(22-9-23-16)14(15(21)24-13)29(26,27)10-4-2-1-3-5-10/h1-5,9,11,24H,6-8,21H2.
What are the key properties of SNUSHWWWEWJAEK-UHFFFAOYSA-N?
SNUSHWWWEWJAEK-UHFFFAOYSA-N has a molecular weight of 427.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for SNUSHWWWEWJAEK-UHFFFAOYSA-N is sourced from PubChem (CID 118615578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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