3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one

C26H29FN4O2 — CID 145368693

IUPAC3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CNc1c(F)cncc1C(N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H18FN3O.C7H11NO/c1-22-19-16(11-23-12-17(19)20)18(21)13-7-9-15(10-8-13)24-14-5-3-2-4-6-14;1-2-7(9)8-5-3-4-6-8/h2-12,18H,21H2,1H3,(H,22,23);2H,1,3-6H2
InChIKeyWNGQEBOAZJIOEC-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.90
Rot. Bonds6

About 3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one

3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 145368693) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID145368693
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CNc1c(F)cncc1C(N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H18FN3O.C7H11NO/c1-22-19-16(11-23-12-17(19)20)18(21)13-7-9-15(10-8-13)24-14-5-3-2-4-6-14;1-2-7(9)8-5-3-4-6-8/h2-12,18H,21H2,1H3,(H,22,23);2H,1,3-6H2
InChIKeyWNGQEBOAZJIOEC-UHFFFAOYSA-N
XLogP4.90
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426938
1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 123985802
4-amino-5-[amino-(4-phenoxyphenyl)methyl]pyridine-3-carbonitrile
CID 145368562
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 130294657
1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 175306660
1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 138539012
sodium;(E)-(5-ethyl-2-imino-4H-pyridin-4-id-3-ylidene)-(4-phenoxyphenyl)methanamine;1-piperidin-1-ylprop-2-en-1-one
CID 153359229
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 143651368
1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 157123801
7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222583

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one (CID 145368693) is 3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CNc1c(F)cncc1C(N)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is WNGQEBOAZJIOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O.C7H11NO/c1-22-19-16(11-23-12-17(19)20)18(21)13-7-9-15(10-8-13)24-14-5-3-2-4-6-14;1-2-7(9)8-5-3-4-6-8/h2-12,18H,21H2,1H3,(H,22,23);2H,1,3-6H2.
What are the key properties of 3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 448.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 145368693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).