4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C20H16N4O3 — CID 177257041

IUPAC4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
InChIInChI=1S/C20H16N4O3/c25-20(26)17-10-16-18(21-12-22-19(16)24-17)23-14-6-8-15(9-7-14)27-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,25,26)(H2,21,22,23,24)
InChIKeyMVGOBCNKEHWPPO-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.98
Rot. Bonds6

About 4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 177257041) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID177257041
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
InChIInChI=1S/C20H16N4O3/c25-20(26)17-10-16-18(21-12-22-19(16)24-17)23-14-6-8-15(9-7-14)27-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,25,26)(H2,21,22,23,24)
InChIKeyMVGOBCNKEHWPPO-UHFFFAOYSA-N
XLogP3.98
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide
CID 177257068
4-(4-phenylmethoxyanilino)quinazolin-7-ol
CID 135984119
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
6,8-dibromo-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 23966453
6-bromo-N-(3-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 90989523
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943
6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318
5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carboxylic acid
CID 22112894
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778
6-methylsulfanyl-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57260574
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
N-[7-methoxy-4-(4-phenylmethoxyanilino)quinazolin-6-yl]propanamide
CID 134138310

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 177257041) is 4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1.
What is the InChIKey of 4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is MVGOBCNKEHWPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-20(26)17-10-16-18(21-12-22-19(16)24-17)23-14-6-8-15(9-7-14)27-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 177257041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).