7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine

C16H14F4N4O3S — CID 118615634

IUPAC7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(OC(C)C(F)(F)F)c2[nH]c(N)c(S(=O)(=O)c3ccccc3F)c2n1
InChIInChI=1S/C16H14F4N4O3S/c1-7(16(18,19)20)27-15-12-11(22-8(2)23-15)13(14(21)24-12)28(25,26)10-6-4-3-5-9(10)17/h3-7,24H,21H2,1-2H3
InChIKeyXHJNSLWNCNFDRK-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.15
Rot. Bonds4

About 7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine

7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118615634) has the molecular formula C16H14F4N4O3S and a molecular weight of 418.37 g/mol. Its IUPAC name is 7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118615634
Molecular FormulaC16H14F4N4O3S
Molecular Weight418.37 g/mol
Exact Mass418.07
IUPAC Name7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(OC(C)C(F)(F)F)c2[nH]c(N)c(S(=O)(=O)c3ccccc3F)c2n1
InChIInChI=1S/C16H14F4N4O3S/c1-7(16(18,19)20)27-15-12-11(22-8(2)23-15)13(14(21)24-12)28(25,26)10-6-4-3-5-9(10)17/h3-7,24H,21H2,1-2H3
InChIKeyXHJNSLWNCNFDRK-UHFFFAOYSA-N
XLogP3.15
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118615634) is 7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Cc1nc(OC(C)C(F)(F)F)c2[nH]c(N)c(S(=O)(=O)c3ccccc3F)c2n1.
What is the InChIKey of 7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is XHJNSLWNCNFDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O3S/c1-7(16(18,19)20)27-15-12-11(22-8(2)23-15)13(14(21)24-12)28(25,26)10-6-4-3-5-9(10)17/h3-7,24H,21H2,1-2H3.
What are the key properties of 7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 418.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)sulfonyl-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118615634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).