1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C27H27ClFN7O2 — CID 66729419

IUPAC1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCN1CCN(c2cc(Cl)cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)CC1
InChIInChI=1S/C27H27ClFN7O2/c1-34-7-9-36(10-8-34)21-12-19(28)11-20(13-21)32-27(37)33-26-15-22(3-4-24(26)29)38-23-5-6-30-25(14-23)18-16-31-35(2)17-18/h3-6,11-17H,7-10H2,1-2H3,(H2,32,33,37)
InChIKeyZXFYOFBZIIXJNW-UHFFFAOYSA-N
MW536.01 g/mol
LogP5.46
Rot. Bonds6

About 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66729419) has the molecular formula C27H27ClFN7O2 and a molecular weight of 536.01 g/mol. Its IUPAC name is 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66729419
Molecular FormulaC27H27ClFN7O2
Molecular Weight536.01 g/mol
Exact Mass535.19
IUPAC Name1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCN1CCN(c2cc(Cl)cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)CC1
InChIInChI=1S/C27H27ClFN7O2/c1-34-7-9-36(10-8-34)21-12-19(28)11-20(13-21)32-27(37)33-26-15-22(3-4-24(26)29)38-23-5-6-30-25(14-23)18-16-31-35(2)17-18/h3-6,11-17H,7-10H2,1-2H3,(H2,32,33,37)
InChIKeyZXFYOFBZIIXJNW-UHFFFAOYSA-N
XLogP5.46
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 66728959
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
CID 66729334
1-(3-chloro-5-morpholin-4-ylphenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729164
1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729405
1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 66728991
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea
CID 66729200
1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea
CID 66729363
1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 66729329
1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
CID 66729141
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea
CID 66729319
1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea
CID 66729307
1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729364

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66729419) is 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CN1CCN(c2cc(Cl)cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)CC1.
What is the InChIKey of 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is ZXFYOFBZIIXJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN7O2/c1-34-7-9-36(10-8-34)21-12-19(28)11-20(13-21)32-27(37)33-26-15-22(3-4-24(26)29)38-23-5-6-30-25(14-23)18-16-31-35(2)17-18/h3-6,11-17H,7-10H2,1-2H3,(H2,32,33,37).
What are the key properties of 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 536.01 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66729419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).