benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate

C24H22N4O3 — CID 127046798

IUPACbenzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1
InChIInChI=1S/C24H22N4O3/c1-3-21(29)27-18-11-9-17(10-12-18)22-19-13-20(28(2)23(19)26-15-25-22)24(30)31-14-16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3,(H,27,29)
InChIKeyHDYZZNRXIIIKEF-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.34
Rot. Bonds6

About benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate

benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 127046798) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID127046798
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Namebenzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1
InChIInChI=1S/C24H22N4O3/c1-3-21(29)27-18-11-9-17(10-12-18)22-19-13-20(28(2)23(19)26-15-25-22)24(30)31-14-16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3,(H,27,29)
InChIKeyHDYZZNRXIIIKEF-UHFFFAOYSA-N
XLogP4.34
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 127046798) is benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1.
What is the InChIKey of benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HDYZZNRXIIIKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-3-21(29)27-18-11-9-17(10-12-18)22-19-13-20(28(2)23(19)26-15-25-22)24(30)31-14-16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3,(H,27,29).
What are the key properties of benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 127046798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).