2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one

C28H30FN5O3 — CID 135260769

IUPAC2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1c[nH]c2ncnc(Oc3ccc(CC(N)C(=O)N4CCC(O)(Cc5ccccc5)CC4)cc3F)c12
InChIInChI=1S/C28H30FN5O3/c1-18-16-31-25-24(18)26(33-17-32-25)37-23-8-7-20(13-21(23)29)14-22(30)27(35)34-11-9-28(36,10-12-34)15-19-5-3-2-4-6-19/h2-8,13,16-17,22,36H,9-12,14-15,30H2,1H3,(H,31,32,33)
InChIKeyIGZMPNQURJPTEV-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.66
Rot. Bonds7

About 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one

2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one (PubChem CID 135260769) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one
PubChem CID135260769
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1c[nH]c2ncnc(Oc3ccc(CC(N)C(=O)N4CCC(O)(Cc5ccccc5)CC4)cc3F)c12
InChIInChI=1S/C28H30FN5O3/c1-18-16-31-25-24(18)26(33-17-32-25)37-23-8-7-20(13-21(23)29)14-22(30)27(35)34-11-9-28(36,10-12-34)15-19-5-3-2-4-6-19/h2-8,13,16-17,22,36H,9-12,14-15,30H2,1H3,(H,31,32,33)
InChIKeyIGZMPNQURJPTEV-UHFFFAOYSA-N
XLogP3.66
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one
CID 135260851
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 135261089
(2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 146301829
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 135260854
3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide
CID 135260768
(2S)-2-amino-1-[3-[(dimethylamino)methyl]azetidin-1-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 135260719
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
CID 135260894
2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 142606701
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N,N-dimethylpropanamide
CID 146301862
(2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 135260950
(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 142405244
2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 68762559

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one?
The IUPAC name of 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one (CID 135260769) is 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one.
What is the SMILES notation for 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one?
The canonical SMILES for 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one is Cc1c[nH]c2ncnc(Oc3ccc(CC(N)C(=O)N4CCC(O)(Cc5ccccc5)CC4)cc3F)c12.
What is the InChIKey of 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one?
The InChIKey is IGZMPNQURJPTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-18-16-31-25-24(18)26(33-17-32-25)37-23-8-7-20(13-21(23)29)14-22(30)27(35)34-11-9-28(36,10-12-34)15-19-5-3-2-4-6-19/h2-8,13,16-17,22,36H,9-12,14-15,30H2,1H3,(H,31,32,33).
What are the key properties of 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one?
2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one has a molecular weight of 503.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 135260769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).