7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine

C18H21FN6O3S — CID 129187076

IUPAC7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine
SMILESCNc1nc(N2CCOC(C)C2)c2[nH]c(N)c(S(=O)(=O)c3ccccc3F)c2n1
InChIInChI=1S/C18H21FN6O3S/c1-10-9-25(7-8-28-10)17-14-13(23-18(21-2)24-17)15(16(20)22-14)29(26,27)12-6-4-3-5-11(12)19/h3-6,10,22H,7-9,20H2,1-2H3,(H,21,23,24)
InChIKeyGUFZZHYDDQQBDT-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.78
Rot. Bonds4

About 7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine

7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine (PubChem CID 129187076) has the molecular formula C18H21FN6O3S and a molecular weight of 420.47 g/mol. Its IUPAC name is 7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine.

Molecular Properties

Compound Name7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine
PubChem CID129187076
Molecular FormulaC18H21FN6O3S
Molecular Weight420.47 g/mol
Exact Mass420.14
IUPAC Name7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine
SMILESCNc1nc(N2CCOC(C)C2)c2[nH]c(N)c(S(=O)(=O)c3ccccc3F)c2n1
InChIInChI=1S/C18H21FN6O3S/c1-10-9-25(7-8-28-10)17-14-13(23-18(21-2)24-17)15(16(20)22-14)29(26,27)12-6-4-3-5-11(12)19/h3-6,10,22H,7-9,20H2,1-2H3,(H,21,23,24)
InChIKeyGUFZZHYDDQQBDT-UHFFFAOYSA-N
XLogP1.78
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine?
The IUPAC name of 7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine (CID 129187076) is 7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine.
What is the SMILES notation for 7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine?
The canonical SMILES for 7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine is CNc1nc(N2CCOC(C)C2)c2[nH]c(N)c(S(=O)(=O)c3ccccc3F)c2n1.
What is the InChIKey of 7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine?
The InChIKey is GUFZZHYDDQQBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O3S/c1-10-9-25(7-8-28-10)17-14-13(23-18(21-2)24-17)15(16(20)22-14)29(26,27)12-6-4-3-5-11(12)19/h3-6,10,22H,7-9,20H2,1-2H3,(H,21,23,24).
What are the key properties of 7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine?
7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine has a molecular weight of 420.47 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)sulfonyl-2-N-methyl-4-(2-methylmorpholin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,6-diamine is sourced from PubChem (CID 129187076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).