2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C20H23Cl2N5O3 — CID 53236117

IUPAC2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCOCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2
InChIInChI=1S/C20H23Cl2N5O3/c1-29-5-6-30-16-8-11(21)7-14(22)17(16)18-13-9-27(10-15(13)25-19(23)26-18)20(28)24-12-3-2-4-12/h7-8,12H,2-6,9-10H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyWZLCFOXGYACZKU-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.64
Rot. Bonds6

About 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53236117) has the molecular formula C20H23Cl2N5O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID53236117
Molecular FormulaC20H23Cl2N5O3
Molecular Weight452.34 g/mol
Exact Mass451.12
IUPAC Name2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCOCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2
InChIInChI=1S/C20H23Cl2N5O3/c1-29-5-6-30-16-8-11(21)7-14(22)17(16)18-13-9-27(10-15(13)25-19(23)26-18)20(28)24-12-3-2-4-12/h7-8,12H,2-6,9-10H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyWZLCFOXGYACZKU-UHFFFAOYSA-N
XLogP3.64
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 53236117) is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is COCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2.
What is the InChIKey of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is WZLCFOXGYACZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O3/c1-29-5-6-30-16-8-11(21)7-14(22)17(16)18-13-9-27(10-15(13)25-19(23)26-18)20(28)24-12-3-2-4-12/h7-8,12H,2-6,9-10H2,1H3,(H,24,28)(H2,23,25,26).
What are the key properties of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 452.34 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-methoxyethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53236117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).