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

C20H23Cl2N5O2 — CID 53239503

IUPAC2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2
InChIInChI=1S/C20H23Cl2N5O2/c1-2-6-29-16-8-11(21)7-14(22)17(16)18-13-9-27(10-15(13)25-19(23)26-18)20(28)24-12-4-3-5-12/h7-8,12H,2-6,9-10H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyIFMQECKWMZDRQN-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.40
Rot. Bonds5

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

2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53239503) has the molecular formula C20H23Cl2N5O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID53239503
Molecular FormulaC20H23Cl2N5O2
Molecular Weight436.34 g/mol
Exact Mass435.12
IUPAC Name2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2
InChIInChI=1S/C20H23Cl2N5O2/c1-2-6-29-16-8-11(21)7-14(22)17(16)18-13-9-27(10-15(13)25-19(23)26-18)20(28)24-12-4-3-5-12/h7-8,12H,2-6,9-10H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyIFMQECKWMZDRQN-UHFFFAOYSA-N
XLogP4.40
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 53239503) is 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CCCOc1cc(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-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is IFMQECKWMZDRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O2/c1-2-6-29-16-8-11(21)7-14(22)17(16)18-13-9-27(10-15(13)25-19(23)26-18)20(28)24-12-4-3-5-12/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-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 436.34 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53239503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).