1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone

C28H21FN6O2 — CID 159903838

IUPAC1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone
SMILESO=C(Cc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)c1cncc(F)c1
InChIInChI=1S/C28H21FN6O2/c29-22-10-20(11-30-14-22)26(36)9-17-2-1-3-19(8-17)27-34-25-16-37-15-24(25)28(35-27)33-23-6-4-18(5-7-23)21-12-31-32-13-21/h1-8,10-14H,9,15-16H2,(H,31,32)(H,33,34,35)
InChIKeyNWHPVIIKOYCOKZ-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.27
Rot. Bonds7

About 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone

1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone (PubChem CID 159903838) has the molecular formula C28H21FN6O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone
PubChem CID159903838
Molecular FormulaC28H21FN6O2
Molecular Weight492.51 g/mol
Exact Mass492.17
IUPAC Name1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone
SMILESO=C(Cc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)c1cncc(F)c1
InChIInChI=1S/C28H21FN6O2/c29-22-10-20(11-30-14-22)26(36)9-17-2-1-3-19(8-17)27-34-25-16-37-15-24(25)28(35-27)33-23-6-4-18(5-7-23)21-12-31-32-13-21/h1-8,10-14H,9,15-16H2,(H,31,32)(H,33,34,35)
InChIKeyNWHPVIIKOYCOKZ-UHFFFAOYSA-N
XLogP5.27
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone with MolForge

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Related Compounds

ethyl 4-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599245
N-[3-(4-fluorophenyl)-2-(methoxymethyl)-6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]benzamide
CID 45592369
N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide
CID 10282326
N-[3-[1,1,1,3,3,3-hexafluoro-2-(pyrrolidin-2-ylmethoxy)propan-2-yl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide
CID 21966733
N-[2-(dimethylcarbamoyl)-4-[3-[(3-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]morpholine-4-carboxamide
CID 57975866
N-[4-[3-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-(dimethylcarbamoyl)phenyl]morpholine-4-carboxamide
CID 57975911
N-[3-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide
CID 58697333
ethyl 4-[3-(trifluoromethyl)-2H-indazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599243
2-fluoro-3-[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]-1H-pyridin-4-one
CID 90400829
2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine
CID 124159222
Tert-butyl 4-[4-[[2-[3-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate
CID 124159289
5-fluoro-N-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]pyridine-3-carboxamide
CID 124159302

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone?
The IUPAC name of 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone (CID 159903838) is 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone is O=C(Cc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)c1cncc(F)c1.
What is the InChIKey of 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone?
The InChIKey is NWHPVIIKOYCOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O2/c29-22-10-20(11-30-14-22)26(36)9-17-2-1-3-19(8-17)27-34-25-16-37-15-24(25)28(35-27)33-23-6-4-18(5-7-23)21-12-31-32-13-21/h1-8,10-14H,9,15-16H2,(H,31,32)(H,33,34,35).
What are the key properties of 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone?
1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone has a molecular weight of 492.51 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone is sourced from PubChem (CID 159903838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).