2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C23H24Cl2F3N7O2 — CID 122181240

IUPAC2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)(CC(F)(F)F)NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
InChIInChI=1S/C23H24Cl2F3N7O2/c1-22(2,12-23(26,27)28)33-21(36)34-10-14-16(11-34)31-20(29)32-19(14)18-15(25)8-13(24)9-17(18)37-7-6-35-5-3-4-30-35/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,33,36)(H2,29,31,32)
InChIKeyUIYHEBUHAHIXGD-UHFFFAOYSA-N
MW558.39 g/mol
LogP5.06
Rot. Bonds7

About 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122181240) has the molecular formula C23H24Cl2F3N7O2 and a molecular weight of 558.39 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122181240
Molecular FormulaC23H24Cl2F3N7O2
Molecular Weight558.39 g/mol
Exact Mass557.13
IUPAC Name2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)(CC(F)(F)F)NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
InChIInChI=1S/C23H24Cl2F3N7O2/c1-22(2,12-23(26,27)28)33-21(36)34-10-14-16(11-34)31-20(29)32-19(14)18-15(25)8-13(24)9-17(18)37-7-6-35-5-3-4-30-35/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,33,36)(H2,29,31,32)
InChIKeyUIYHEBUHAHIXGD-UHFFFAOYSA-N
XLogP5.06
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.39
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122181240) is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(C)(CC(F)(F)F)NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1.
What is the InChIKey of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is UIYHEBUHAHIXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F3N7O2/c1-22(2,12-23(26,27)28)33-21(36)34-10-14-16(11-34)31-20(29)32-19(14)18-15(25)8-13(24)9-17(18)37-7-6-35-5-3-4-30-35/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,33,36)(H2,29,31,32).
What are the key properties of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 558.39 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122181240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).