(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

C27H20F2N4O — CID 24990690

IUPAC(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
SMILESCC(Nc1ncc2cc(C(=O)c3ccc(F)cc3)n(-c3ccc(F)cc3)c2n1)c1ccccc1
InChIInChI=1S/C27H20F2N4O/c1-17(18-5-3-2-4-6-18)31-27-30-16-20-15-24(25(34)19-7-9-21(28)10-8-19)33(26(20)32-27)23-13-11-22(29)12-14-23/h2-17H,1H3,(H,30,31,32)
InChIKeyWDPMPTLSYBKORE-UHFFFAOYSA-N
MW454.48 g/mol
LogP6.10
Rot. Bonds6

About (4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 24990690) has the molecular formula C27H20F2N4O and a molecular weight of 454.48 g/mol. Its IUPAC name is (4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
PubChem CID24990690
Molecular FormulaC27H20F2N4O
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Name(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
SMILESCC(Nc1ncc2cc(C(=O)c3ccc(F)cc3)n(-c3ccc(F)cc3)c2n1)c1ccccc1
InChIInChI=1S/C27H20F2N4O/c1-17(18-5-3-2-4-6-18)31-27-30-16-20-15-24(25(34)19-7-9-21(28)10-8-19)33(26(20)32-27)23-13-11-22(29)12-14-23/h2-17H,1H3,(H,30,31,32)
InChIKeyWDPMPTLSYBKORE-UHFFFAOYSA-N
XLogP6.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
CID 24794569
N-(4-fluorophenyl)-2-(1-phenylethylamino)pyrimidine-5-carboxamide
CID 109256548
6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane
CID 161230475
(2,4-dimethylphenyl)-[7-(4-fluorophenyl)-2-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
CID 24989971
2-[1-(4-fluorophenyl)ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181525
methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
CID 10117476
2-[[(1S)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 141139654
4-fluoro-N-[6-(1-phenylethylamino)-3-pyridinyl]benzamide
CID 113011864
8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 159045172
9-(1H-indazol-6-yl)-N-[(1S)-1-phenylethyl]purin-2-amine
CID 67396135
(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 169428594
methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate
CID 150217004

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone (CID 24990690) is (4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone is CC(Nc1ncc2cc(C(=O)c3ccc(F)cc3)n(-c3ccc(F)cc3)c2n1)c1ccccc1.
What is the InChIKey of (4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is WDPMPTLSYBKORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O/c1-17(18-5-3-2-4-6-18)31-27-30-16-20-15-24(25(34)19-7-9-21(28)10-8-19)33(26(20)32-27)23-13-11-22(29)12-14-23/h2-17H,1H3,(H,30,31,32).
What are the key properties of (4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 454.48 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 24990690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).