1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

C20H19FN4O3 — CID 86270810

IUPAC1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
SMILESCOc1ccc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12
InChIInChI=1S/C20H19FN4O3/c1-28-17-3-2-13(21)8-14(17)19-15-9-16(24-20(15)23-11-22-19)12-4-6-25(7-5-12)18(27)10-26/h2-4,8-9,11,26H,5-7,10H2,1H3,(H,22,23,24)
InChIKeyVCJISNCGKSCEIX-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.38
Rot. Bonds4

About 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (PubChem CID 86270810) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
PubChem CID86270810
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
SMILESCOc1ccc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12
InChIInChI=1S/C20H19FN4O3/c1-28-17-3-2-13(21)8-14(17)19-15-9-16(24-20(15)23-11-22-19)12-4-6-25(7-5-12)18(27)10-26/h2-4,8-9,11,26H,5-7,10H2,1H3,(H,22,23,24)
InChIKeyVCJISNCGKSCEIX-UHFFFAOYSA-N
XLogP2.38
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate
CID 86271393
6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 86271007
N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90419763
methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 139208113
(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
CID 86271571
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118897318
N-cyclohexyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90421015
N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90420079
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 90420458
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(2-hydroxypropylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90420035
4-[4-(3-amino-5-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 86730983
1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylurea
CID 90419827

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (CID 86270810) is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is COc1ccc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12.
What is the InChIKey of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The InChIKey is VCJISNCGKSCEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-28-17-3-2-13(21)8-14(17)19-15-9-16(24-20(15)23-11-22-19)12-4-6-25(7-5-12)18(27)10-26/h2-4,8-9,11,26H,5-7,10H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone has a molecular weight of 382.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 86270810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).