[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C28H24F2N6O — CID 58485694

IUPAC[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H](C)c5ccc(F)cc5)c34)c(F)n2)cn1
InChIInChI=1S/C28H24F2N6O/c1-3-20-9-4-17(13-31-20)12-21-10-11-22(26(30)36-21)25(37)23-14-32-27-24(23)28(34-15-33-27)35-16(2)18-5-7-19(29)8-6-18/h4-11,13-16H,3,12H2,1-2H3,(H2,32,33,34,35)/t16-/m0/s1
InChIKeyDCISXRGVVQCJOA-INIZCTEOSA-N
MW498.54 g/mol
LogP5.58
Rot. Bonds8

About [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485694) has the molecular formula C28H24F2N6O and a molecular weight of 498.54 g/mol. Its IUPAC name is [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485694
Molecular FormulaC28H24F2N6O
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H](C)c5ccc(F)cc5)c34)c(F)n2)cn1
InChIInChI=1S/C28H24F2N6O/c1-3-20-9-4-17(13-31-20)12-21-10-11-22(26(30)36-21)25(37)23-14-32-27-24(23)28(34-15-33-27)35-16(2)18-5-7-19(29)8-6-18/h4-11,13-16H,3,12H2,1-2H3,(H2,32,33,34,35)/t16-/m0/s1
InChIKeyDCISXRGVVQCJOA-INIZCTEOSA-N
XLogP5.58
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

Y-39983
CID 11507964
Plx8394
CID 90116675
Plx4032
CID 53438230
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280164
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)-
CID 5327622
2-(2-aminopyrimidin-4-yl)-7-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11210036
2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154
2-[2-(phenylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267850
2-{2-[(cyclohexylmethyl)amino]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11347930
N-(4-{4-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-2-yl}pyrimidin-2-yl)benzamide
CID 11404817

Frequently Asked Questions

What is the IUPAC name of [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485694) is [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CCc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H](C)c5ccc(F)cc5)c34)c(F)n2)cn1.
What is the InChIKey of [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is DCISXRGVVQCJOA-INIZCTEOSA-N. The full InChI is InChI=1S/C28H24F2N6O/c1-3-20-9-4-17(13-31-20)12-21-10-11-22(26(30)36-21)25(37)23-14-32-27-24(23)28(34-15-33-27)35-16(2)18-5-7-19(29)8-6-18/h4-11,13-16H,3,12H2,1-2H3,(H2,32,33,34,35)/t16-/m0/s1.
What are the key properties of [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 498.54 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).