1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea

C23H26F3N7O — CID 127037657

IUPAC1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
SMILESCN1CCN(CCNC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C23H26F3N7O/c1-32-9-11-33(12-10-32)8-7-27-22(34)31-18-5-6-20-19(14-18)21(29-15-28-20)30-17-4-2-3-16(13-17)23(24,25)26/h2-6,13-15H,7-12H2,1H3,(H2,27,31,34)(H,28,29,30)
InChIKeyYOCORLIYMDOAII-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.76
Rot. Bonds6

About 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea

1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea (PubChem CID 127037657) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
PubChem CID127037657
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
SMILESCN1CCN(CCNC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C23H26F3N7O/c1-32-9-11-33(12-10-32)8-7-27-22(34)31-18-5-6-20-19(14-18)21(29-15-28-20)30-17-4-2-3-16(13-17)23(24,25)26/h2-6,13-15H,7-12H2,1H3,(H2,27,31,34)(H,28,29,30)
InChIKeyYOCORLIYMDOAII-UHFFFAOYSA-N
XLogP3.76
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea (CID 127037657) is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea is CN1CCN(CCNC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The InChIKey is YOCORLIYMDOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-32-9-11-33(12-10-32)8-7-27-22(34)31-18-5-6-20-19(14-18)21(29-15-28-20)30-17-4-2-3-16(13-17)23(24,25)26/h2-6,13-15H,7-12H2,1H3,(H2,27,31,34)(H,28,29,30).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea has a molecular weight of 473.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea is sourced from PubChem (CID 127037657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).