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

C24H26Cl2F3N7O2 — CID 122181243

IUPAC2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(F)(F)CC(C)(C)NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)c2C1
InChIInChI=1S/C24H26Cl2F3N7O2/c1-23(2,12-24(3,28)29)34-22(37)35-10-15-17(11-35)32-21(30)33-20(15)19-16(26)6-13(25)7-18(19)38-5-4-36-9-14(27)8-31-36/h6-9H,4-5,10-12H2,1-3H3,(H,34,37)(H2,30,32,33)
InChIKeyZNHRIUUYYNNMPK-UHFFFAOYSA-N
MW572.42 g/mol
LogP5.30
Rot. Bonds8

About 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4-difluoro-2-methylpentan-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-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122181243) has the molecular formula C24H26Cl2F3N7O2 and a molecular weight of 572.42 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4-difluoro-2-methylpentan-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-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122181243
Molecular FormulaC24H26Cl2F3N7O2
Molecular Weight572.42 g/mol
Exact Mass571.15
IUPAC Name2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(F)(F)CC(C)(C)NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)c2C1
InChIInChI=1S/C24H26Cl2F3N7O2/c1-23(2,12-24(3,28)29)34-22(37)35-10-15-17(11-35)32-21(30)33-20(15)19-16(26)6-13(25)7-18(19)38-5-4-36-9-14(27)8-31-36/h6-9H,4-5,10-12H2,1-3H3,(H,34,37)(H2,30,32,33)
InChIKeyZNHRIUUYYNNMPK-UHFFFAOYSA-N
XLogP5.30
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.42
LogP ≤ 55.30
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-difluoro-2-methylpentan-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-difluoro-2-methylpentan-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-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122181243) is 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(4,4-difluoro-2-methylpentan-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-difluoro-2-methylpentan-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-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(F)(F)CC(C)(C)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-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is ZNHRIUUYYNNMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F3N7O2/c1-23(2,12-24(3,28)29)34-22(37)35-10-15-17(11-35)32-21(30)33-20(15)19-16(26)6-13(25)7-18(19)38-5-4-36-9-14(27)8-31-36/h6-9H,4-5,10-12H2,1-3H3,(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-difluoro-2-methylpentan-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-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 572.42 g/mol, XLogP of 5.30, 8 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-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122181243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).