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

C22H19FN4O2 — CID 91354217

IUPAC1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1Cc1cccc(-c2cc(F)c3ncnc(NC4CC4)c3c2)c1
InChIInChI=1S/C22H19FN4O2/c23-18-10-15(9-17-21(18)24-12-25-22(17)26-16-4-5-16)14-3-1-2-13(8-14)11-27-19(28)6-7-20(27)29/h1-3,6-10,12,16,28-29H,4-5,11H2,(H,24,25,26)
InChIKeyNKCSZALPQRXYHU-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.27
Rot. Bonds5

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

1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol (PubChem CID 91354217) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
PubChem CID91354217
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1Cc1cccc(-c2cc(F)c3ncnc(NC4CC4)c3c2)c1
InChIInChI=1S/C22H19FN4O2/c23-18-10-15(9-17-21(18)24-12-25-22(17)26-16-4-5-16)14-3-1-2-13(8-14)11-27-19(28)6-7-20(27)29/h1-3,6-10,12,16,28-29H,4-5,11H2,(H,24,25,26)
InChIKeyNKCSZALPQRXYHU-UHFFFAOYSA-N
XLogP4.27
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.27
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-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol (CID 91354217) is 1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol is Oc1ccc(O)n1Cc1cccc(-c2cc(F)c3ncnc(NC4CC4)c3c2)c1.
What is the InChIKey of 1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
The InChIKey is NKCSZALPQRXYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-18-10-15(9-17-21(18)24-12-25-22(17)26-16-4-5-16)14-3-1-2-13(8-14)11-27-19(28)6-7-20(27)29/h1-3,6-10,12,16,28-29H,4-5,11H2,(H,24,25,26).
What are the key properties of 1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
1-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol has a molecular weight of 390.42 g/mol, XLogP of 4.27, 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-fluoroquinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 91354217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).