1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea

C27H25FN6O2 — CID 95802139

IUPAC1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1cccc(Oc2cc([C@H]3CCCNC3)nc(-c3ccncc3)n2)c1
InChIInChI=1S/C27H25FN6O2/c28-20-5-1-6-21(14-20)31-27(35)32-22-7-2-8-23(15-22)36-25-16-24(19-4-3-11-30-17-19)33-26(34-25)18-9-12-29-13-10-18/h1-2,5-10,12-16,19,30H,3-4,11,17H2,(H2,31,32,35)/t19-/m0/s1
InChIKeyWYHOVOSGRHWXJQ-IBGZPJMESA-N
MW484.54 g/mol
LogP5.58
Rot. Bonds6

About 1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea

1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea (PubChem CID 95802139) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea
PubChem CID95802139
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1cccc(Oc2cc([C@H]3CCCNC3)nc(-c3ccncc3)n2)c1
InChIInChI=1S/C27H25FN6O2/c28-20-5-1-6-21(14-20)31-27(35)32-22-7-2-8-23(15-22)36-25-16-24(19-4-3-11-30-17-19)33-26(34-25)18-9-12-29-13-10-18/h1-2,5-10,12-16,19,30H,3-4,11,17H2,(H2,31,32,35)/t19-/m0/s1
InChIKeyWYHOVOSGRHWXJQ-IBGZPJMESA-N
XLogP5.58
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[3-(6-piperidin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 46951446
2-(3-fluorophenoxy)-6-[(3R)-piperidin-3-yl]pyrazine
CID 124938776
1-(3-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methyl]urea
CID 51892143
1-phenyl-3-[3-[(3R)-piperidin-3-yl]phenyl]urea
CID 124564227
2-piperidin-3-yl-6-pyridin-3-yloxypyridine
CID 110082260
N-[4-(3-fluorophenoxy)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119299176
cyclopropyl-[(3S)-3-[6-(3-fluoroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 92568866
3-piperidin-3-yl-N-(3-pyridin-4-yloxyphenyl)butanamide;dihydrochloride
CID 119886951
1-[(3R)-2-oxoazepan-3-yl]-3-(3-pyridin-2-yloxyphenyl)urea
CID 124608069
N-(3-pyrazin-2-yloxyphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119287653
N-(4-fluorophenyl)-6-piperidin-3-ylpyridine-3-carboxamide
CID 110085480
1-(3-fluorophenyl)-3-(3-propan-2-yloxyphenyl)urea
CID 11716200

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea (CID 95802139) is 1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1cccc(F)c1)Nc1cccc(Oc2cc([C@H]3CCCNC3)nc(-c3ccncc3)n2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is WYHOVOSGRHWXJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25FN6O2/c28-20-5-1-6-21(14-20)31-27(35)32-22-7-2-8-23(15-22)36-25-16-24(19-4-3-11-30-17-19)33-26(34-25)18-9-12-29-13-10-18/h1-2,5-10,12-16,19,30H,3-4,11,17H2,(H2,31,32,35)/t19-/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea?
1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 484.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-[6-[(3S)-piperidin-3-yl]-2-pyridin-4-ylpyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 95802139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).