1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane

C26H34F2N6O2 — CID 168926858

IUPAC1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane
SMILESCC.CCCOc1cc(F)c2c(c1)NC=NC2Nc1ccc(NC(=O)NCCC(C)(C)C#N)cc1F
InChIInChI=1S/C24H28F2N6O2.C2H6/c1-4-9-34-16-11-18(26)21-20(12-16)29-14-30-22(21)32-19-6-5-15(10-17(19)25)31-23(33)28-8-7-24(2,3)13-27;1-2/h5-6,10-12,14,22,32H,4,7-9H2,1-3H3,(H,29,30)(H2,28,31,33);1-2H3
InChIKeyURVCMJYYEJUFFR-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.41
Rot. Bonds9

About 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane

1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane (PubChem CID 168926858) has the molecular formula C26H34F2N6O2 and a molecular weight of 500.59 g/mol. Its IUPAC name is 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane.

Molecular Properties

Compound Name1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane
PubChem CID168926858
Molecular FormulaC26H34F2N6O2
Molecular Weight500.59 g/mol
Exact Mass500.27
IUPAC Name1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane
SMILESCC.CCCOc1cc(F)c2c(c1)NC=NC2Nc1ccc(NC(=O)NCCC(C)(C)C#N)cc1F
InChIInChI=1S/C24H28F2N6O2.C2H6/c1-4-9-34-16-11-18(26)21-20(12-16)29-14-30-22(21)32-19-6-5-15(10-17(19)25)31-23(33)28-8-7-24(2,3)13-27;1-2/h5-6,10-12,14,22,32H,4,7-9H2,1-3H3,(H,29,30)(H2,28,31,33);1-2H3
InChIKeyURVCMJYYEJUFFR-UHFFFAOYSA-N
XLogP6.41
TPSA110.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane?
The IUPAC name of 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane (CID 168926858) is 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane.
What is the SMILES notation for 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane?
The canonical SMILES for 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane is CC.CCCOc1cc(F)c2c(c1)NC=NC2Nc1ccc(NC(=O)NCCC(C)(C)C#N)cc1F.
What is the InChIKey of 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane?
The InChIKey is URVCMJYYEJUFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2.C2H6/c1-4-9-34-16-11-18(26)21-20(12-16)29-14-30-22(21)32-19-6-5-15(10-17(19)25)31-23(33)28-8-7-24(2,3)13-27;1-2/h5-6,10-12,14,22,32H,4,7-9H2,1-3H3,(H,29,30)(H2,28,31,33);1-2H3.
What are the key properties of 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane?
1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane has a molecular weight of 500.59 g/mol, XLogP of 6.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane is sourced from PubChem (CID 168926858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).