4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

C18H18ClFN6O — CID 53237031

IUPAC4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
SMILESCc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CNC2
InChIInChI=1S/C18H18ClFN6O/c1-10-4-11(19)5-15(27-3-2-26-9-12(20)6-23-26)16(10)17-13-7-22-8-14(13)24-18(21)25-17/h4-6,9,22H,2-3,7-8H2,1H3,(H2,21,24,25)
InChIKeyCONMCBPVGDTILX-UHFFFAOYSA-N
MW388.83 g/mol
LogP2.71
Rot. Bonds5

About 4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine (PubChem CID 53237031) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 g/mol. Its IUPAC name is 4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
PubChem CID53237031
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC Name4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
SMILESCc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CNC2
InChIInChI=1S/C18H18ClFN6O/c1-10-4-11(19)5-15(27-3-2-26-9-12(20)6-23-26)16(10)17-13-7-22-8-14(13)24-18(21)25-17/h4-6,9,22H,2-3,7-8H2,1H3,(H2,21,24,25)
InChIKeyCONMCBPVGDTILX-UHFFFAOYSA-N
XLogP2.71
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine?
The IUPAC name of 4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine (CID 53237031) is 4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine is Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CNC2.
What is the InChIKey of 4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine?
The InChIKey is CONMCBPVGDTILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c1-10-4-11(19)5-15(27-3-2-26-9-12(20)6-23-26)16(10)17-13-7-22-8-14(13)24-18(21)25-17/h4-6,9,22H,2-3,7-8H2,1H3,(H2,21,24,25).
What are the key properties of 4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine?
4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine has a molecular weight of 388.83 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 53237031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).