1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol

C23H19F3N4O2 — CID 90964446

IUPAC1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1Cc1cccc(-c2cc(C(F)(F)F)c3ncnc(NC4CC4)c3c2)c1
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)18-10-15(9-17-21(18)27-12-28-22(17)29-16-4-5-16)14-3-1-2-13(8-14)11-30-19(31)6-7-20(30)32/h1-3,6-10,12,16,31-32H,4-5,11H2,(H,27,28,29)
InChIKeySNIQYQYGOMAXRR-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.15
Rot. Bonds5

About 1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol

1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol (PubChem CID 90964446) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
PubChem CID90964446
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1Cc1cccc(-c2cc(C(F)(F)F)c3ncnc(NC4CC4)c3c2)c1
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)18-10-15(9-17-21(18)27-12-28-22(17)29-16-4-5-16)14-3-1-2-13(8-14)11-30-19(31)6-7-20(30)32/h1-3,6-10,12,16,31-32H,4-5,11H2,(H,27,28,29)
InChIKeySNIQYQYGOMAXRR-UHFFFAOYSA-N
XLogP5.15
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol (CID 90964446) is 1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol is Oc1ccc(O)n1Cc1cccc(-c2cc(C(F)(F)F)c3ncnc(NC4CC4)c3c2)c1.
What is the InChIKey of 1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
The InChIKey is SNIQYQYGOMAXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c24-23(25,26)18-10-15(9-17-21(18)27-12-28-22(17)29-16-4-5-16)14-3-1-2-13(8-14)11-30-19(31)6-7-20(30)32/h1-3,6-10,12,16,31-32H,4-5,11H2,(H,27,28,29).
What are the key properties of 1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol has a molecular weight of 440.43 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 90964446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).