[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone

C33H28ClFN4O2 — CID 71663681

IUPAC[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)N1CCCCC1
InChIInChI=1S/C33H28ClFN4O2/c34-29-19-27(12-14-31(29)41-20-22-5-4-6-26(35)17-22)38-32-28-18-25(11-13-30(28)36-21-37-32)23-7-9-24(10-8-23)33(40)39-15-2-1-3-16-39/h4-14,17-19,21H,1-3,15-16,20H2,(H,36,37,38)
InChIKeyHQBBWJNMMWNZAX-UHFFFAOYSA-N
MW567.06 g/mol
LogP8.04
Rot. Bonds7

About [4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone

[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 71663681) has the molecular formula C33H28ClFN4O2 and a molecular weight of 567.06 g/mol. Its IUPAC name is [4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID71663681
Molecular FormulaC33H28ClFN4O2
Molecular Weight567.06 g/mol
Exact Mass566.19
IUPAC Name[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)N1CCCCC1
InChIInChI=1S/C33H28ClFN4O2/c34-29-19-27(12-14-31(29)41-20-22-5-4-6-26(35)17-22)38-32-28-18-25(11-13-30(28)36-21-37-32)23-7-9-24(10-8-23)33(40)39-15-2-1-3-16-39/h4-14,17-19,21H,1-3,15-16,20H2,(H,36,37,38)
InChIKeyHQBBWJNMMWNZAX-UHFFFAOYSA-N
XLogP8.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.06
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone (CID 71663681) is [4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)N1CCCCC1.
What is the InChIKey of [4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is HQBBWJNMMWNZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN4O2/c34-29-19-27(12-14-31(29)41-20-22-5-4-6-26(35)17-22)38-32-28-18-25(11-13-30(28)36-21-37-32)23-7-9-24(10-8-23)33(40)39-15-2-1-3-16-39/h4-14,17-19,21H,1-3,15-16,20H2,(H,36,37,38).
What are the key properties of [4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 567.06 g/mol, XLogP of 8.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 71663681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).