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

C18H20FN5O4S — CID 118610757

IUPAC7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCOc1cc(F)ccc1S(=O)(=O)c1c(N)[nH]c2c(N3CCOC(C)C3)ncnc12
InChIInChI=1S/C18H20FN5O4S/c1-10-8-24(5-6-28-10)18-15-14(21-9-22-18)16(17(20)23-15)29(25,26)13-4-3-11(19)7-12(13)27-2/h3-4,7,9-10,23H,5-6,8,20H2,1-2H3
InChIKeyUPKAFIVHFFETDO-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.75
Rot. Bonds4

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

7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118610757) has the molecular formula C18H20FN5O4S and a molecular weight of 421.45 g/mol. Its IUPAC name is 7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118610757
Molecular FormulaC18H20FN5O4S
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCOc1cc(F)ccc1S(=O)(=O)c1c(N)[nH]c2c(N3CCOC(C)C3)ncnc12
InChIInChI=1S/C18H20FN5O4S/c1-10-8-24(5-6-28-10)18-15-14(21-9-22-18)16(17(20)23-15)29(25,26)13-4-3-11(19)7-12(13)27-2/h3-4,7,9-10,23H,5-6,8,20H2,1-2H3
InChIKeyUPKAFIVHFFETDO-UHFFFAOYSA-N
XLogP1.75
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US10059713, Example 282
CID 118610671
US10059713, Example 296
CID 118610526
US10059713, Example 293
CID 118610532
US10059713, Example 211
CID 118610608
US10059713, Example 272
CID 118610707
US10059713, Example 273
CID 118610737
US10059713, Example 267
CID 118610755
US10059713, Example 270
CID 118615204
US10059713, Example 147
CID 118615492
US10059713, Example 33
CID 118615526
US10059713, Example 36
CID 118615530
US10059713, Example 141
CID 118615578

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118610757) is 7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine is COc1cc(F)ccc1S(=O)(=O)c1c(N)[nH]c2c(N3CCOC(C)C3)ncnc12.
What is the InChIKey of 7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is UPKAFIVHFFETDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4S/c1-10-8-24(5-6-28-10)18-15-14(21-9-22-18)16(17(20)23-15)29(25,26)13-4-3-11(19)7-12(13)27-2/h3-4,7,9-10,23H,5-6,8,20H2,1-2H3.
What are the key properties of 7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 421.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118610757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).