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

C25H25FN6O — CID 24794569

IUPAC(2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1cccc(C)c1C(=O)c1cc2cnc(NN3CCNCC3)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H25FN6O/c1-16-4-3-5-17(2)22(16)23(33)21-14-18-15-28-25(30-31-12-10-27-11-13-31)29-24(18)32(21)20-8-6-19(26)7-9-20/h3-9,14-15,27H,10-13H2,1-2H3,(H,28,29,30)
InChIKeyGVMPXTMDMVBFDO-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.64
Rot. Bonds5

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

(2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 24794569) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
PubChem CID24794569
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name(2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1cccc(C)c1C(=O)c1cc2cnc(NN3CCNCC3)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H25FN6O/c1-16-4-3-5-17(2)22(16)23(33)21-14-18-15-28-25(30-31-12-10-27-11-13-31)29-24(18)32(21)20-8-6-19(26)7-9-20/h3-9,14-15,27H,10-13H2,1-2H3,(H,28,29,30)
InChIKeyGVMPXTMDMVBFDO-UHFFFAOYSA-N
XLogP3.64
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
CID 24990690
(2,4-dimethylphenyl)-[7-(4-fluorophenyl)-2-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
CID 24989971
ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 59643080
2-(2-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-5-methyl-N-piperazin-1-ylimidazole-4-carboxamide
CID 10173715
(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one
CID 163734758
N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58015796
2-[4-[(5-fluoropyrimidin-2-yl)amino]phenyl]-1-piperazin-1-ylethanone
CID 175815878
1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-3,3,3-trideuteriopropan-1-one
CID 147255708
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 33311148
[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-piperazin-1-ylmethanone
CID 154744491
[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride
CID 66922340
3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide
CID 70645866

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone (CID 24794569) is (2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone is Cc1cccc(C)c1C(=O)c1cc2cnc(NN3CCNCC3)nc2n1-c1ccc(F)cc1.
What is the InChIKey of (2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is GVMPXTMDMVBFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16-4-3-5-17(2)22(16)23(33)21-14-18-15-28-25(30-31-12-10-27-11-13-31)29-24(18)32(21)20-8-6-19(26)7-9-20/h3-9,14-15,27H,10-13H2,1-2H3,(H,28,29,30).
What are the key properties of (2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
(2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 444.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[7-(4-fluorophenyl)-2-(piperazin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 24794569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).