methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate

C21H27N5O2 — CID 4870529

IUPACmethyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc2c1c(C)c(C)n2CCCN(C)C
InChIInChI=1S/C21H27N5O2/c1-14-15(2)26(12-8-11-25(3)4)20-18(14)19(22-13-23-20)24-17-10-7-6-9-16(17)21(27)28-5/h6-7,9-10,13H,8,11-12H2,1-5H3,(H,22,23,24)
InChIKeyUPSHNFMZGPJXNK-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.53
Rot. Bonds7

About methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate

methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 4870529) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID4870529
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Namemethyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc2c1c(C)c(C)n2CCCN(C)C
InChIInChI=1S/C21H27N5O2/c1-14-15(2)26(12-8-11-25(3)4)20-18(14)19(22-13-23-20)24-17-10-7-6-9-16(17)21(27)28-5/h6-7,9-10,13H,8,11-12H2,1-5H3,(H,22,23,24)
InChIKeyUPSHNFMZGPJXNK-UHFFFAOYSA-N
XLogP3.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 4870529) is methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc2c1c(C)c(C)n2CCCN(C)C.
What is the InChIKey of methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is UPSHNFMZGPJXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-15(2)26(12-8-11-25(3)4)20-18(14)19(22-13-23-20)24-17-10-7-6-9-16(17)21(27)28-5/h6-7,9-10,13H,8,11-12H2,1-5H3,(H,22,23,24).
What are the key properties of methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 4870529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).