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

C19H19Cl2N7O2 — CID 53236346

IUPAC2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
InChIInChI=1S/C19H19Cl2N7O2/c1-23-19(29)27-9-12-14(10-27)25-18(22)26-17(12)16-13(21)7-11(20)8-15(16)30-6-5-28-4-2-3-24-28/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,29)(H2,22,25,26)
InChIKeyKZAIXPANSDUBIV-UHFFFAOYSA-N
MW448.31 g/mol
LogP2.96
Rot. Bonds5

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

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53236346) has the molecular formula C19H19Cl2N7O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-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-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID53236346
Molecular FormulaC19H19Cl2N7O2
Molecular Weight448.31 g/mol
Exact Mass447.10
IUPAC Name2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
InChIInChI=1S/C19H19Cl2N7O2/c1-23-19(29)27-9-12-14(10-27)25-18(22)26-17(12)16-13(21)7-11(20)8-15(16)30-6-5-28-4-2-3-24-28/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,29)(H2,22,25,26)
InChIKeyKZAIXPANSDUBIV-UHFFFAOYSA-N
XLogP2.96
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-Amino-4-{2,4-Dichloro-6-[2-(1h-Pyrazol-1-Yl)ethoxy]phenyl}-N-(2,2-Difluoropropyl)-5,7-Dihydro-6h-Pyrrolo[3,4-D]pyrimidine-6-Carboxamide
CID 25003030
2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 51049657
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 51049658
2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 44625644
2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 46174269
2-amino-4-(4-chloro-2-(2-(4-fluoro-1H-pyrazol-1-yl)ethoxy)-6-methylphenyl)-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo(3,4-d)pyrimidine-6-carboxamide
CID 46174270
2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 46175039
2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl}-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2,2-Trifluoroethyl)amide
CID 46175090
2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl}-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2-Difluoropropyl)amide
CID 46175091
2-Amino-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Cyclobutylamide
CID 53236117
2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(ethylamino)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236119
2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236120

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-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-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 53236346) is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-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-methyl-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-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CNC(=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-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is KZAIXPANSDUBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N7O2/c1-23-19(29)27-9-12-14(10-27)25-18(22)26-17(12)16-13(21)7-11(20)8-15(16)30-6-5-28-4-2-3-24-28/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,29)(H2,22,25,26).
What are the key properties of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 448.31 g/mol, XLogP of 2.96, 5 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-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53236346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).