6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride

C18H19ClF2N4 — CID 11793186

IUPAC6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride
SMILESCc1nc2c(c(N3CCCCC3)n1)[NH2+]C(c1cc(F)cc(F)c1)=C2.[Cl-]
InChIInChI=1S/C18H18F2N4.ClH/c1-11-21-16-10-15(12-7-13(19)9-14(20)8-12)23-17(16)18(22-11)24-5-3-2-4-6-24;/h7-10,23H,2-6H2,1H3;1H
InChIKeyZNKQPVGMAIFAQQ-UHFFFAOYSA-N
MW364.83 g/mol
LogP-0.24
Rot. Bonds2

About 6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride

6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride (PubChem CID 11793186) has the molecular formula C18H19ClF2N4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride
PubChem CID11793186
Molecular FormulaC18H19ClF2N4
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride
SMILESCc1nc2c(c(N3CCCCC3)n1)[NH2+]C(c1cc(F)cc(F)c1)=C2.[Cl-]
InChIInChI=1S/C18H18F2N4.ClH/c1-11-21-16-10-15(12-7-13(19)9-14(20)8-12)23-17(16)18(22-11)24-5-3-2-4-6-24;/h7-10,23H,2-6H2,1H3;1H
InChIKeyZNKQPVGMAIFAQQ-UHFFFAOYSA-N
XLogP-0.24
TPSA45.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride?
The IUPAC name of 6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride (CID 11793186) is 6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride is Cc1nc2c(c(N3CCCCC3)n1)[NH2+]C(c1cc(F)cc(F)c1)=C2.[Cl-].
What is the InChIKey of 6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride?
The InChIKey is ZNKQPVGMAIFAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4.ClH/c1-11-21-16-10-15(12-7-13(19)9-14(20)8-12)23-17(16)18(22-11)24-5-3-2-4-6-24;/h7-10,23H,2-6H2,1H3;1H.
What are the key properties of 6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride?
6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride has a molecular weight of 364.83 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-5-ium chloride is sourced from PubChem (CID 11793186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).