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

C34H37F4N9O2 — CID 146528537

IUPAC1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncccc4-c4ccnc(N[C@@H]5CNC[C@@H](F)C5)n4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H37F4N9O2/c1-46-13-15-47(16-14-46)21-22-4-5-25(18-29(22)34(36,37)38)44-33(48)43-24-6-8-27(9-7-24)49-31-28(3-2-11-40-31)30-10-12-41-32(45-30)42-26-17-23(35)19-39-20-26/h2-12,18,23,26,39H,13-17,19-21H2,1H3,(H,41,42,45)(H2,43,44,48)/t23-,26-/m0/s1
InChIKeyPGWDAWLKMWGXDV-OZXSUGGESA-N
MW679.72 g/mol
LogP5.85
Rot. Bonds9

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

1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 146528537) has the molecular formula C34H37F4N9O2 and a molecular weight of 679.72 g/mol. Its IUPAC name is 1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID146528537
Molecular FormulaC34H37F4N9O2
Molecular Weight679.72 g/mol
Exact Mass679.30
IUPAC Name1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncccc4-c4ccnc(N[C@@H]5CNC[C@@H](F)C5)n4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H37F4N9O2/c1-46-13-15-47(16-14-46)21-22-4-5-25(18-29(22)34(36,37)38)44-33(48)43-24-6-8-27(9-7-24)49-31-28(3-2-11-40-31)30-10-12-41-32(45-30)42-26-17-23(35)19-39-20-26/h2-12,18,23,26,39H,13-17,19-21H2,1H3,(H,41,42,45)(H2,43,44,48)/t23-,26-/m0/s1
InChIKeyPGWDAWLKMWGXDV-OZXSUGGESA-N
XLogP5.85
TPSA119.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 146528537) is 1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncccc4-c4ccnc(N[C@@H]5CNC[C@@H](F)C5)n4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is PGWDAWLKMWGXDV-OZXSUGGESA-N. The full InChI is InChI=1S/C34H37F4N9O2/c1-46-13-15-47(16-14-46)21-22-4-5-25(18-29(22)34(36,37)38)44-33(48)43-24-6-8-27(9-7-24)49-31-28(3-2-11-40-31)30-10-12-41-32(45-30)42-26-17-23(35)19-39-20-26/h2-12,18,23,26,39H,13-17,19-21H2,1H3,(H,41,42,45)(H2,43,44,48)/t23-,26-/m0/s1.
What are the key properties of 1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 679.72 g/mol, XLogP of 5.85, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146528537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).