1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea

C26H30ClFN6O3 — CID 162656857

IUPAC1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea
SMILESC[C@H]1COCCN1c1c(NC(=O)Nc2cnc(OC3CCN(C)CC3)c(Cl)c2)cnc2ccc(F)cc12
InChIInChI=1S/C26H30ClFN6O3/c1-16-15-36-10-9-34(16)24-20-11-17(28)3-4-22(20)29-14-23(24)32-26(35)31-18-12-21(27)25(30-13-18)37-19-5-7-33(2)8-6-19/h3-4,11-14,16,19H,5-10,15H2,1-2H3,(H2,31,32,35)/t16-/m0/s1
InChIKeyJHTQRCYHYHIBBB-INIZCTEOSA-N
MW529.02 g/mol
LogP4.76
Rot. Bonds5

About 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea

1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea (PubChem CID 162656857) has the molecular formula C26H30ClFN6O3 and a molecular weight of 529.02 g/mol. Its IUPAC name is 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea
PubChem CID162656857
Molecular FormulaC26H30ClFN6O3
Molecular Weight529.02 g/mol
Exact Mass528.21
IUPAC Name1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea
SMILESC[C@H]1COCCN1c1c(NC(=O)Nc2cnc(OC3CCN(C)CC3)c(Cl)c2)cnc2ccc(F)cc12
InChIInChI=1S/C26H30ClFN6O3/c1-16-15-36-10-9-34(16)24-20-11-17(28)3-4-22(20)29-14-23(24)32-26(35)31-18-12-21(27)25(30-13-18)37-19-5-7-33(2)8-6-19/h3-4,11-14,16,19H,5-10,15H2,1-2H3,(H2,31,32,35)/t16-/m0/s1
InChIKeyJHTQRCYHYHIBBB-INIZCTEOSA-N
XLogP4.76
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea?
The IUPAC name of 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea (CID 162656857) is 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea is C[C@H]1COCCN1c1c(NC(=O)Nc2cnc(OC3CCN(C)CC3)c(Cl)c2)cnc2ccc(F)cc12.
What is the InChIKey of 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea?
The InChIKey is JHTQRCYHYHIBBB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30ClFN6O3/c1-16-15-36-10-9-34(16)24-20-11-17(28)3-4-22(20)29-14-23(24)32-26(35)31-18-12-21(27)25(30-13-18)37-19-5-7-33(2)8-6-19/h3-4,11-14,16,19H,5-10,15H2,1-2H3,(H2,31,32,35)/t16-/m0/s1.
What are the key properties of 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea?
1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea has a molecular weight of 529.02 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-[6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea is sourced from PubChem (CID 162656857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).