1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea

C35H39F4N9O2 — CID 146528282

IUPAC1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea
SMILESCN1CCN(Cc2ccc(CNC(=O)Nc3ccc(Oc4ncccc4-c4ccnc(NC5CNC[C@@H](F)C5)n4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H39F4N9O2/c1-47-13-15-48(16-14-47)22-24-5-4-23(17-30(24)35(37,38)39)19-43-34(49)45-26-6-8-28(9-7-26)50-32-29(3-2-11-41-32)31-10-12-42-33(46-31)44-27-18-25(36)20-40-21-27/h2-12,17,25,27,40H,13-16,18-22H2,1H3,(H,42,44,46)(H2,43,45,49)/t25-,27?/m0/s1
InChIKeyYBBQJVMBYGRGTH-PVCWFJFTSA-N
MW693.75 g/mol
LogP5.53
Rot. Bonds10

About 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea

1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 146528282) has the molecular formula C35H39F4N9O2 and a molecular weight of 693.75 g/mol. Its IUPAC name is 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID146528282
Molecular FormulaC35H39F4N9O2
Molecular Weight693.75 g/mol
Exact Mass693.32
IUPAC Name1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea
SMILESCN1CCN(Cc2ccc(CNC(=O)Nc3ccc(Oc4ncccc4-c4ccnc(NC5CNC[C@@H](F)C5)n4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H39F4N9O2/c1-47-13-15-48(16-14-47)22-24-5-4-23(17-30(24)35(37,38)39)19-43-34(49)45-26-6-8-28(9-7-26)50-32-29(3-2-11-41-32)31-10-12-42-33(46-31)44-27-18-25(36)20-40-21-27/h2-12,17,25,27,40H,13-16,18-22H2,1H3,(H,42,44,46)(H2,43,45,49)/t25-,27?/m0/s1
InChIKeyYBBQJVMBYGRGTH-PVCWFJFTSA-N
XLogP5.53
TPSA119.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.75
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea (CID 146528282) is 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea is CN1CCN(Cc2ccc(CNC(=O)Nc3ccc(Oc4ncccc4-c4ccnc(NC5CNC[C@@H](F)C5)n4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is YBBQJVMBYGRGTH-PVCWFJFTSA-N. The full InChI is InChI=1S/C35H39F4N9O2/c1-47-13-15-48(16-14-47)22-24-5-4-23(17-30(24)35(37,38)39)19-43-34(49)45-26-6-8-28(9-7-26)50-32-29(3-2-11-41-32)31-10-12-42-33(46-31)44-27-18-25(36)20-40-21-27/h2-12,17,25,27,40H,13-16,18-22H2,1H3,(H,42,44,46)(H2,43,45,49)/t25-,27?/m0/s1.
What are the key properties of 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea?
1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 693.75 g/mol, XLogP of 5.53, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 146528282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).