1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea

C22H21FN6O3 — CID 47041085

IUPAC1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea
SMILESO=C1CN(c2ccc(NC(=O)NCc3cccnc3Oc3cccc(F)c3)cn2)CCN1
InChIInChI=1S/C22H21FN6O3/c23-16-4-1-5-18(11-16)32-21-15(3-2-8-25-21)12-27-22(31)28-17-6-7-19(26-13-17)29-10-9-24-20(30)14-29/h1-8,11,13H,9-10,12,14H2,(H,24,30)(H2,27,28,31)
InChIKeyYUHZSORBKKLYCV-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.67
Rot. Bonds6

About 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea

1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea (PubChem CID 47041085) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea
PubChem CID47041085
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea
SMILESO=C1CN(c2ccc(NC(=O)NCc3cccnc3Oc3cccc(F)c3)cn2)CCN1
InChIInChI=1S/C22H21FN6O3/c23-16-4-1-5-18(11-16)32-21-15(3-2-8-25-21)12-27-22(31)28-17-6-7-19(26-13-17)29-10-9-24-20(30)14-29/h1-8,11,13H,9-10,12,14H2,(H,24,30)(H2,27,28,31)
InChIKeyYUHZSORBKKLYCV-UHFFFAOYSA-N
XLogP2.67
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea with MolForge

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Related Compounds

2-(3-methoxyphenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]acetamide
CID 34599898
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(morpholin-4-ylmethyl)phenyl]urea
CID 47051100
2-methoxy-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyridine-3-carboxamide
CID 38940028
N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyridine-2-carboxamide
CID 38941036
ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate
CID 55741558
3-iodo-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 38940951
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]morpholine-3-carboxamide
CID 119847828
N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977
2-butylsulfanyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]acetamide
CID 38939794
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119847855
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119847870
(E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide
CID 146100901

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea (CID 47041085) is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea is O=C1CN(c2ccc(NC(=O)NCc3cccnc3Oc3cccc(F)c3)cn2)CCN1.
What is the InChIKey of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea?
The InChIKey is YUHZSORBKKLYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c23-16-4-1-5-18(11-16)32-21-15(3-2-8-25-21)12-27-22(31)28-17-6-7-19(26-13-17)29-10-9-24-20(30)14-29/h1-8,11,13H,9-10,12,14H2,(H,24,30)(H2,27,28,31).
What are the key properties of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea?
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea has a molecular weight of 436.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 47041085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).