5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol

C23H17F5N4O2 — CID 70908475

IUPAC5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol
SMILESOc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1C(O)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H17F5N4O2/c24-15-3-4-16(25)20-19(15)22(32-11-31-20)30-7-5-12-1-2-14(18(33)9-12)21(34)17-10-13(6-8-29-17)23(26,27)28/h1-4,6,8-11,21,33-34H,5,7H2,(H,30,31,32)
InChIKeyOWLHLIDCSBCDGD-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.76
Rot. Bonds6

About 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol

5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol (PubChem CID 70908475) has the molecular formula C23H17F5N4O2 and a molecular weight of 476.41 g/mol. Its IUPAC name is 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol.

Molecular Properties

Compound Name5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol
PubChem CID70908475
Molecular FormulaC23H17F5N4O2
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Name5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol
SMILESOc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1C(O)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H17F5N4O2/c24-15-3-4-16(25)20-19(15)22(32-11-31-20)30-7-5-12-1-2-14(18(33)9-12)21(34)17-10-13(6-8-29-17)23(26,27)28/h1-4,6,8-11,21,33-34H,5,7H2,(H,30,31,32)
InChIKeyOWLHLIDCSBCDGD-UHFFFAOYSA-N
XLogP4.76
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol?
The IUPAC name of 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol (CID 70908475) is 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol.
What is the SMILES notation for 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol?
The canonical SMILES for 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol is Oc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1C(O)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol?
The InChIKey is OWLHLIDCSBCDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O2/c24-15-3-4-16(25)20-19(15)22(32-11-31-20)30-7-5-12-1-2-14(18(33)9-12)21(34)17-10-13(6-8-29-17)23(26,27)28/h1-4,6,8-11,21,33-34H,5,7H2,(H,30,31,32).
What are the key properties of 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol?
5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol has a molecular weight of 476.41 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[hydroxy-[4-(trifluoromethyl)-2-pyridinyl]methyl]phenol is sourced from PubChem (CID 70908475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).