1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one

C23H23N5O3 — CID 123448077

IUPAC1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1
InChIInChI=1S/C23H23N5O3/c1-2-20(29)28-13-9-19(10-14-28)31-23-21(22(24)26-15-27-23)16-3-5-17(6-4-16)30-18-7-11-25-12-8-18/h2-8,11-12,15,19H,1,9-10,13-14H2,(H2,24,26,27)
InChIKeyOAXQWROSEOLBDX-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.47
Rot. Bonds6

About 1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 123448077) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID123448077
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1
InChIInChI=1S/C23H23N5O3/c1-2-20(29)28-13-9-19(10-14-28)31-23-21(22(24)26-15-27-23)16-3-5-17(6-4-16)30-18-7-11-25-12-8-18/h2-8,11-12,15,19H,1,9-10,13-14H2,(H2,24,26,27)
InChIKeyOAXQWROSEOLBDX-UHFFFAOYSA-N
XLogP3.47
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
CID 89266837
2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile
CID 90225879
4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile
CID 89266728
1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 86721779
2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225978
4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile
CID 90225850
1-[4-[[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 89266661
1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376680
N-[(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 86721764
1-[3-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155310210
1-[4-[4-[4-amino-7-methyl-5-(4-pyrazin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 155308794
4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
CID 86721846

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 123448077) is 1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1.
What is the InChIKey of 1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is OAXQWROSEOLBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-2-20(29)28-13-9-19(10-14-28)31-23-21(22(24)26-15-27-23)16-3-5-17(6-4-16)30-18-7-11-25-12-8-18/h2-8,11-12,15,19H,1,9-10,13-14H2,(H2,24,26,27).
What are the key properties of 1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 417.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123448077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).