4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

C17H16Cl2N6O — CID 53236811

IUPAC4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CNC2
InChIInChI=1S/C17H16Cl2N6O/c18-10-6-12(19)15(14(7-10)26-5-4-25-3-1-2-22-25)16-11-8-21-9-13(11)23-17(20)24-16/h1-3,6-7,21H,4-5,8-9H2,(H2,20,23,24)
InChIKeySIRJLCIEHSGLDT-UHFFFAOYSA-N
MW391.26 g/mol
LogP2.91
Rot. Bonds5

About 4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine (PubChem CID 53236811) has the molecular formula C17H16Cl2N6O and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
PubChem CID53236811
Molecular FormulaC17H16Cl2N6O
Molecular Weight391.26 g/mol
Exact Mass390.08
IUPAC Name4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CNC2
InChIInChI=1S/C17H16Cl2N6O/c18-10-6-12(19)15(14(7-10)26-5-4-25-3-1-2-22-25)16-11-8-21-9-13(11)23-17(20)24-16/h1-3,6-7,21H,4-5,8-9H2,(H2,20,23,24)
InChIKeySIRJLCIEHSGLDT-UHFFFAOYSA-N
XLogP2.91
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine?
The IUPAC name of 4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine (CID 53236811) is 4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CNC2.
What is the InChIKey of 4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine?
The InChIKey is SIRJLCIEHSGLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6O/c18-10-6-12(19)15(14(7-10)26-5-4-25-3-1-2-22-25)16-11-8-21-9-13(11)23-17(20)24-16/h1-3,6-7,21H,4-5,8-9H2,(H2,20,23,24).
What are the key properties of 4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine?
4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine has a molecular weight of 391.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 53236811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).