2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one

C29H24FN5O5 — CID 123556044

IUPAC2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one
SMILESCn1c(Nc2ccc(F)cc2)ncc(-c2ccc(Oc3cccc4cc5c(nc34)OCCOCCO5)cn2)c1=O
InChIInChI=1S/C29H24FN5O5/c1-35-28(36)22(17-32-29(35)33-20-7-5-19(30)6-8-20)23-10-9-21(16-31-23)40-24-4-2-3-18-15-25-27(34-26(18)24)39-14-12-37-11-13-38-25/h2-10,15-17H,11-14H2,1H3,(H,32,33)
InChIKeyVJOCATZDVVVPPQ-UHFFFAOYSA-N
MW541.54 g/mol
LogP4.85
Rot. Bonds5

About 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one

2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one (PubChem CID 123556044) has the molecular formula C29H24FN5O5 and a molecular weight of 541.54 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one
PubChem CID123556044
Molecular FormulaC29H24FN5O5
Molecular Weight541.54 g/mol
Exact Mass541.18
IUPAC Name2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one
SMILESCn1c(Nc2ccc(F)cc2)ncc(-c2ccc(Oc3cccc4cc5c(nc34)OCCOCCO5)cn2)c1=O
InChIInChI=1S/C29H24FN5O5/c1-35-28(36)22(17-32-29(35)33-20-7-5-19(30)6-8-20)23-10-9-21(16-31-23)40-24-4-2-3-18-15-25-27(34-26(18)24)39-14-12-37-11-13-38-25/h2-10,15-17H,11-14H2,1H3,(H,32,33)
InChIKeyVJOCATZDVVVPPQ-UHFFFAOYSA-N
XLogP4.85
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-anilino-5-[5-(2,5,8,11,14,17-hexaoxa-21-azatricyclo[16.8.0.020,25]hexacosa-1(26),18,20,22,24-pentaen-24-yloxy)-2-pyridinyl]-3-methylpyrimidin-4-one
CID 56644965
N-[4-[[6-(2-anilino-1-methyl-6-oxopyrimidin-5-yl)-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 24849198
5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one
CID 129014564
8-[[6-[2-[(4-fluorophenyl)methyl]-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 158402607
1-N'-[6-(2,3-dihydro-[1,4]dioxino[2,3-b][1,5]naphthyridin-6-yloxy)-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139356871
6-(3-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434573
N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101978
5-(4-fluorophenoxy)-N-(3-morpholin-4-ylphenyl)pyridin-2-amine
CID 59588900
5-(4-fluorophenoxy)-2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]pyridazin-3-one
CID 46006326
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(3-fluoroanilino)-3-methylpyrimidin-4-one
CID 11858025
N-[6-(3-fluorophenyl)-3-pyridinyl]-2-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 90463129
5-(4-fluorophenoxy)-2-methyl-4-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one
CID 42832695

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one?
The IUPAC name of 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one (CID 123556044) is 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one?
The canonical SMILES for 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one is Cn1c(Nc2ccc(F)cc2)ncc(-c2ccc(Oc3cccc4cc5c(nc34)OCCOCCO5)cn2)c1=O.
What is the InChIKey of 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one?
The InChIKey is VJOCATZDVVVPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O5/c1-35-28(36)22(17-32-29(35)33-20-7-5-19(30)6-8-20)23-10-9-21(16-31-23)40-24-4-2-3-18-15-25-27(34-26(18)24)39-14-12-37-11-13-38-25/h2-10,15-17H,11-14H2,1H3,(H,32,33).
What are the key properties of 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one?
2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one has a molecular weight of 541.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one is sourced from PubChem (CID 123556044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).