methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate

C24H23ClN4O3 — CID 171099788

IUPACmethyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(N)n(-c2c(C)ccc(OCc3ccccc3)c2C)c2nc(C)nc(Cl)c12
InChIInChI=1S/C24H23ClN4O3/c1-13-10-11-17(32-12-16-8-6-5-7-9-16)14(2)20(13)29-22(26)19(24(30)31-4)18-21(25)27-15(3)28-23(18)29/h5-11H,12,26H2,1-4H3
InChIKeyHODWCTCIYHVZFI-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.95
Rot. Bonds5

About methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate

methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 171099788) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID171099788
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Namemethyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(N)n(-c2c(C)ccc(OCc3ccccc3)c2C)c2nc(C)nc(Cl)c12
InChIInChI=1S/C24H23ClN4O3/c1-13-10-11-17(32-12-16-8-6-5-7-9-16)14(2)20(13)29-22(26)19(24(30)31-4)18-21(25)27-15(3)28-23(18)29/h5-11H,12,26H2,1-4H3
InChIKeyHODWCTCIYHVZFI-UHFFFAOYSA-N
XLogP4.95
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 171099788) is methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1c(N)n(-c2c(C)ccc(OCc3ccccc3)c2C)c2nc(C)nc(Cl)c12.
What is the InChIKey of methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is HODWCTCIYHVZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-13-10-11-17(32-12-16-8-6-5-7-9-16)14(2)20(13)29-22(26)19(24(30)31-4)18-21(25)27-15(3)28-23(18)29/h5-11H,12,26H2,1-4H3.
What are the key properties of methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate?
methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 450.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-chloro-7-(2,6-dimethyl-3-phenylmethoxyphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 171099788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).