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

C23H23Cl2F4N7O2 — CID 122181241

IUPAC2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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)cc3OCCn3cc(F)cn3)c2C1
InChIInChI=1S/C23H23Cl2F4N7O2/c1-22(2,11-23(27,28)29)34-21(37)35-9-14-16(10-35)32-20(30)33-19(14)18-15(25)5-12(24)6-17(18)38-4-3-36-8-13(26)7-31-36/h5-8H,3-4,9-11H2,1-2H3,(H,34,37)(H2,30,32,33)
InChIKeyQBVULPBOAPRXKU-UHFFFAOYSA-N
MW576.38 g/mol
LogP5.20
Rot. Bonds7

About 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122181241) has the molecular formula C23H23Cl2F4N7O2 and a molecular weight of 576.38 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122181241
Molecular FormulaC23H23Cl2F4N7O2
Molecular Weight576.38 g/mol
Exact Mass575.12
IUPAC Name2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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)cc3OCCn3cc(F)cn3)c2C1
InChIInChI=1S/C23H23Cl2F4N7O2/c1-22(2,11-23(27,28)29)34-21(37)35-9-14-16(10-35)32-20(30)33-19(14)18-15(25)5-12(24)6-17(18)38-4-3-36-8-13(26)7-31-36/h5-8H,3-4,9-11H2,1-2H3,(H,34,37)(H2,30,32,33)
InChIKeyQBVULPBOAPRXKU-UHFFFAOYSA-N
XLogP5.20
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.38
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122181241) is 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]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)cc3OCCn3cc(F)cn3)c2C1.
What is the InChIKey of 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is QBVULPBOAPRXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F4N7O2/c1-22(2,11-23(27,28)29)34-21(37)35-9-14-16(10-35)32-20(30)33-19(14)18-15(25)5-12(24)6-17(18)38-4-3-36-8-13(26)7-31-36/h5-8H,3-4,9-11H2,1-2H3,(H,34,37)(H2,30,32,33).
What are the key properties of 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 576.38 g/mol, XLogP of 5.20, 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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122181241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).