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

C25H23Cl2N5O3 — CID 59276012

IUPAC2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCC(=O)c3ccccc3)n1)CN(C(=O)NC1CCC1)C2
InChIInChI=1S/C25H23Cl2N5O3/c26-15-9-18(27)22(21(10-15)35-13-20(33)14-5-2-1-3-6-14)23-17-11-32(12-19(17)30-24(28)31-23)25(34)29-16-7-4-8-16/h1-3,5-6,9-10,16H,4,7-8,11-13H2,(H,29,34)(H2,28,30,31)
InChIKeyZQDSBSQRTRRLMP-UHFFFAOYSA-N
MW512.40 g/mol
LogP4.87
Rot. Bonds6

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

2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 59276012) has the molecular formula C25H23Cl2N5O3 and a molecular weight of 512.40 g/mol. Its IUPAC name is 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID59276012
Molecular FormulaC25H23Cl2N5O3
Molecular Weight512.40 g/mol
Exact Mass511.12
IUPAC Name2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCC(=O)c3ccccc3)n1)CN(C(=O)NC1CCC1)C2
InChIInChI=1S/C25H23Cl2N5O3/c26-15-9-18(27)22(21(10-15)35-13-20(33)14-5-2-1-3-6-14)23-17-11-32(12-19(17)30-24(28)31-23)25(34)29-16-7-4-8-16/h1-3,5-6,9-10,16H,4,7-8,11-13H2,(H,29,34)(H2,28,30,31)
InChIKeyZQDSBSQRTRRLMP-UHFFFAOYSA-N
XLogP4.87
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 67027216
2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53239503
2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59275786
2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59276046
ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate
CID 59276054
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(oxetan-3-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59276009
2-amino-4-[2-chloro-4-methyl-6-(2-pyrazol-1-ylethoxy)phenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 143732418
2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-phenylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 68586742
2-amino-N-(cyclobutadienyl)-4-(2,4-dichloro-6-cyclopentyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 68588551
[2-amino-4-[2,4-dichloro-6-(3,3-dimethylbutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-cyclobutylazanium
CID 143732487
2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 67027152
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(1-methylcyclopropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59275942

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 59276012) is 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCC(=O)c3ccccc3)n1)CN(C(=O)NC1CCC1)C2.
What is the InChIKey of 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is ZQDSBSQRTRRLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O3/c26-15-9-18(27)22(21(10-15)35-13-20(33)14-5-2-1-3-6-14)23-17-11-32(12-19(17)30-24(28)31-23)25(34)29-16-7-4-8-16/h1-3,5-6,9-10,16H,4,7-8,11-13H2,(H,29,34)(H2,28,30,31).
What are the key properties of 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-N-cyclobutyl-4-(2,4-dichloro-6-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 512.40 g/mol, XLogP of 4.87, 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-phenacyloxyphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59276012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).