4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine

C19H18F2N4O3S — CID 118615526

IUPAC4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(C3=CCCCC3)ncnc2c1S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H18F2N4O3S/c20-19(21)28-12-6-8-13(9-7-12)29(26,27)17-16-15(25-18(17)22)14(23-10-24-16)11-4-2-1-3-5-11/h4,6-10,19,25H,1-3,5,22H2
InChIKeyRTSYYRZCSAXPGU-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.93
Rot. Bonds5

About 4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine

4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118615526) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118615526
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Name4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(C3=CCCCC3)ncnc2c1S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H18F2N4O3S/c20-19(21)28-12-6-8-13(9-7-12)29(26,27)17-16-15(25-18(17)22)14(23-10-24-16)11-4-2-1-3-5-11/h4,6-10,19,25H,1-3,5,22H2
InChIKeyRTSYYRZCSAXPGU-UHFFFAOYSA-N
XLogP3.93
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118615526) is 4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Nc1[nH]c2c(C3=CCCCC3)ncnc2c1S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is RTSYYRZCSAXPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c20-19(21)28-12-6-8-13(9-7-12)29(26,27)17-16-15(25-18(17)22)14(23-10-24-16)11-4-2-1-3-5-11/h4,6-10,19,25H,1-3,5,22H2.
What are the key properties of 4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 420.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118615526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).