[2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol

C21H17F3N4O — CID 148765001

IUPAC[2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol
SMILESCC1=CC(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3cc(CO)ccc23)=NC1
InChIInChI=1S/C21H17F3N4O/c1-12-8-18(25-10-12)27-19-16-7-2-13(11-29)9-17(16)26-20(28-19)21(23,24)14-3-5-15(22)6-4-14/h2-9,29H,10-11H2,1H3,(H,25,26,27,28)
InChIKeyOHHCFBZPSVBBDU-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.17
Rot. Bonds4

About [2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol

[2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol (PubChem CID 148765001) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol.

Molecular Properties

Compound Name[2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol
PubChem CID148765001
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name[2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol
SMILESCC1=CC(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3cc(CO)ccc23)=NC1
InChIInChI=1S/C21H17F3N4O/c1-12-8-18(25-10-12)27-19-16-7-2-13(11-29)9-17(16)26-20(28-19)21(23,24)14-3-5-15(22)6-4-14/h2-9,29H,10-11H2,1H3,(H,25,26,27,28)
InChIKeyOHHCFBZPSVBBDU-UHFFFAOYSA-N
XLogP4.17
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol?
The IUPAC name of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol (CID 148765001) is [2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol.
What is the SMILES notation for [2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol?
The canonical SMILES for [2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol is CC1=CC(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3cc(CO)ccc23)=NC1.
What is the InChIKey of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol?
The InChIKey is OHHCFBZPSVBBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-12-8-18(25-10-12)27-19-16-7-2-13(11-29)9-17(16)26-20(28-19)21(23,24)14-3-5-15(22)6-4-14/h2-9,29H,10-11H2,1H3,(H,25,26,27,28).
What are the key properties of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol?
[2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol has a molecular weight of 398.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[difluoro-(4-fluorophenyl)methyl]-4-[(3-methyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]methanol is sourced from PubChem (CID 148765001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).