4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine

C20H23FN4O4S — CID 118610526

IUPAC4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(OC2CCCOC2(C)C)c2[nH]c(N)c(S(=O)(=O)c3ccccc3F)c2n1
InChIInChI=1S/C20H23FN4O4S/c1-11-23-15-16(19(24-11)29-14-9-6-10-28-20(14,2)3)25-18(22)17(15)30(26,27)13-8-5-4-7-12(13)21/h4-5,7-8,14,25H,6,9-10,22H2,1-3H3
InChIKeyIOQLBIPOPVJUSF-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.16
Rot. Bonds4

About 4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine

4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118610526) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118610526
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(OC2CCCOC2(C)C)c2[nH]c(N)c(S(=O)(=O)c3ccccc3F)c2n1
InChIInChI=1S/C20H23FN4O4S/c1-11-23-15-16(19(24-11)29-14-9-6-10-28-20(14,2)3)25-18(22)17(15)30(26,27)13-8-5-4-7-12(13)21/h4-5,7-8,14,25H,6,9-10,22H2,1-3H3
InChIKeyIOQLBIPOPVJUSF-UHFFFAOYSA-N
XLogP3.16
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118610526) is 4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Cc1nc(OC2CCCOC2(C)C)c2[nH]c(N)c(S(=O)(=O)c3ccccc3F)c2n1.
What is the InChIKey of 4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is IOQLBIPOPVJUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c1-11-23-15-16(19(24-11)29-14-9-6-10-28-20(14,2)3)25-18(22)17(15)30(26,27)13-8-5-4-7-12(13)21/h4-5,7-8,14,25H,6,9-10,22H2,1-3H3.
What are the key properties of 4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 434.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyloxan-3-yl)oxy-7-(2-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118610526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).