2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide

C21H20Cl2F3N5O2 — CID 51049657

IUPAC2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)c2cn(C(=O)NC3CCC3)cc2n1
InChIInChI=1S/C21H20Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-10,12H,1-6H2,(H2,27,29)(H,28,32)
InChIKeyIQHGMFKIKSSEIL-UHFFFAOYSA-N
MW502.32 g/mol
LogP5.82
Rot. Bonds6

About 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 51049657) has the molecular formula C21H20Cl2F3N5O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID51049657
Molecular FormulaC21H20Cl2F3N5O2
Molecular Weight502.32 g/mol
Exact Mass501.09
IUPAC Name2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)c2cn(C(=O)NC3CCC3)cc2n1
InChIInChI=1S/C21H20Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-10,12H,1-6H2,(H2,27,29)(H,28,32)
InChIKeyIQHGMFKIKSSEIL-UHFFFAOYSA-N
XLogP5.82
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.32
LogP ≤ 55.82
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-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 51049657) is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)c2cn(C(=O)NC3CCC3)cc2n1.
What is the InChIKey of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is IQHGMFKIKSSEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-10,12H,1-6H2,(H2,27,29)(H,28,32).
What are the key properties of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 502.32 g/mol, XLogP of 5.82, 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-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 51049657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).