ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate

C23H17Br2N5O4 — CID 118732302

IUPACethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N(C(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)nc2nn(C)cc12
InChIInChI=1S/C23H17Br2N5O4/c1-3-34-22(33)18-17-12-29(2)28-19(17)27-23(26-18)30(20(31)13-4-8-15(24)9-5-13)21(32)14-6-10-16(25)11-7-14/h4-12H,3H2,1-2H3
InChIKeyCHJWVVPHWBGCQC-UHFFFAOYSA-N
MW587.23 g/mol
LogP4.55
Rot. Bonds5

About ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate

ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732302) has the molecular formula C23H17Br2N5O4 and a molecular weight of 587.23 g/mol. Its IUPAC name is ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732302
Molecular FormulaC23H17Br2N5O4
Molecular Weight587.23 g/mol
Exact Mass584.96
IUPAC Nameethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N(C(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)nc2nn(C)cc12
InChIInChI=1S/C23H17Br2N5O4/c1-3-34-22(33)18-17-12-29(2)28-19(17)27-23(26-18)30(20(31)13-4-8-15(24)9-5-13)21(32)14-6-10-16(25)11-7-14/h4-12H,3H2,1-2H3
InChIKeyCHJWVVPHWBGCQC-UHFFFAOYSA-N
XLogP4.55
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.23
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732302) is ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(N(C(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)nc2nn(C)cc12.
What is the InChIKey of ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is CHJWVVPHWBGCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N5O4/c1-3-34-22(33)18-17-12-29(2)28-19(17)27-23(26-18)30(20(31)13-4-8-15(24)9-5-13)21(32)14-6-10-16(25)11-7-14/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 587.23 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis(4-bromobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).