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

C20H23Cl2N5O3 — CID 53236116

IUPAC2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCCO)n1)CN(C(=O)NC1CCC1)C2
InChIInChI=1S/C20H23Cl2N5O3/c21-11-7-14(22)17(16(8-11)30-6-2-5-28)18-13-9-27(10-15(13)25-19(23)26-18)20(29)24-12-3-1-4-12/h7-8,12,28H,1-6,9-10H2,(H,24,29)(H2,23,25,26)
InChIKeyAMTCPQOFUHDNGP-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.37
Rot. Bonds6

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

2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53236116) 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-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID53236116
Molecular FormulaC20H23Cl2N5O3
Molecular Weight452.34 g/mol
Exact Mass451.12
IUPAC Name2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCCO)n1)CN(C(=O)NC1CCC1)C2
InChIInChI=1S/C20H23Cl2N5O3/c21-11-7-14(22)17(16(8-11)30-6-2-5-28)18-13-9-27(10-15(13)25-19(23)26-18)20(29)24-12-3-1-4-12/h7-8,12,28H,1-6,9-10H2,(H,24,29)(H2,23,25,26)
InChIKeyAMTCPQOFUHDNGP-UHFFFAOYSA-N
XLogP3.37
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.37
H-Bond Donors ≤ 53
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-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 53236116) is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-hydroxypropoxy)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-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCCO)n1)CN(C(=O)NC1CCC1)C2.
What is the InChIKey of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is AMTCPQOFUHDNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O3/c21-11-7-14(22)17(16(8-11)30-6-2-5-28)18-13-9-27(10-15(13)25-19(23)26-18)20(29)24-12-3-1-4-12/h7-8,12,28H,1-6,9-10H2,(H,24,29)(H2,23,25,26).
What are the key properties of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 452.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 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-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53236116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).