phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate

C25H18N4O3 — CID 176914831

IUPACphenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESO=C(Oc1ccccc1)n1ccc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc21
InChIInChI=1S/C25H18N4O3/c30-25(32-20-9-5-2-6-10-20)29-16-15-22-23(26-17-27-24(22)29)28-18-11-13-21(14-12-18)31-19-7-3-1-4-8-19/h1-17H,(H,26,27,28)
InChIKeyQTZRYGUKQUTXMO-UHFFFAOYSA-N
MW422.44 g/mol
LogP6.01
Rot. Bonds5

About phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate

phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 176914831) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namephenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID176914831
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Namephenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESO=C(Oc1ccccc1)n1ccc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc21
InChIInChI=1S/C25H18N4O3/c30-25(32-20-9-5-2-6-10-20)29-16-15-22-23(26-17-27-24(22)29)28-18-11-13-21(14-12-18)31-19-7-3-1-4-8-19/h1-17H,(H,26,27,28)
InChIKeyQTZRYGUKQUTXMO-UHFFFAOYSA-N
XLogP6.01
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 170214342
1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1069951
phenyl N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]carbamate
CID 169186337
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
1,3-dimethyl-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434899
4-[3-(dimethylamino)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 69034806
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
6-iodo-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 54010523
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546325

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 176914831) is phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate is O=C(Oc1ccccc1)n1ccc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc21.
What is the InChIKey of phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is QTZRYGUKQUTXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c30-25(32-20-9-5-2-6-10-20)29-16-15-22-23(26-17-27-24(22)29)28-18-11-13-21(14-12-18)31-19-7-3-1-4-8-19/h1-17H,(H,26,27,28).
What are the key properties of phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate?
phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 176914831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).