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

C20H24FN5O4S — CID 118615631

IUPAC4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCOc1ccc(S(=O)(=O)c2c(N)[nH]c3c(N4CCOC(C)(C)C4)nc(C)nc23)c(F)c1
InChIInChI=1S/C20H24FN5O4S/c1-11-23-15-16(19(24-11)26-7-8-30-20(2,3)10-26)25-18(22)17(15)31(27,28)14-6-5-12(29-4)9-13(14)21/h5-6,9,25H,7-8,10,22H2,1-4H3
InChIKeyHLZDHCWNADLKPD-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.44
Rot. Bonds4

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

4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118615631) has the molecular formula C20H24FN5O4S and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118615631
Molecular FormulaC20H24FN5O4S
Molecular Weight449.51 g/mol
Exact Mass449.15
IUPAC Name4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCOc1ccc(S(=O)(=O)c2c(N)[nH]c3c(N4CCOC(C)(C)C4)nc(C)nc23)c(F)c1
InChIInChI=1S/C20H24FN5O4S/c1-11-23-15-16(19(24-11)26-7-8-30-20(2,3)10-26)25-18(22)17(15)31(27,28)14-6-5-12(29-4)9-13(14)21/h5-6,9,25H,7-8,10,22H2,1-4H3
InChIKeyHLZDHCWNADLKPD-UHFFFAOYSA-N
XLogP2.44
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118615631) is 4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is COc1ccc(S(=O)(=O)c2c(N)[nH]c3c(N4CCOC(C)(C)C4)nc(C)nc23)c(F)c1.
What is the InChIKey of 4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is HLZDHCWNADLKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O4S/c1-11-23-15-16(19(24-11)26-7-8-30-20(2,3)10-26)25-18(22)17(15)31(27,28)14-6-5-12(29-4)9-13(14)21/h5-6,9,25H,7-8,10,22H2,1-4H3.
What are the key properties of 4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 449.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylmorpholin-4-yl)-7-(2-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118615631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).