[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone

C31H25ClFN5O — CID 71274248

IUPAC[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc1)N1CCCCC1
InChIInChI=1S/C31H25ClFN5O/c32-26-18-24(11-12-27(26)33)35-30-25-17-22(10-13-28(25)36-29(37-30)23-5-4-14-34-19-23)20-6-8-21(9-7-20)31(39)38-15-2-1-3-16-38/h4-14,17-19H,1-3,15-16H2,(H,35,36,37)
InChIKeyGWRLLKBRZSUGSD-UHFFFAOYSA-N
MW538.03 g/mol
LogP7.52
Rot. Bonds5

About [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone

[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 71274248) has the molecular formula C31H25ClFN5O and a molecular weight of 538.03 g/mol. Its IUPAC name is [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID71274248
Molecular FormulaC31H25ClFN5O
Molecular Weight538.03 g/mol
Exact Mass537.17
IUPAC Name[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc1)N1CCCCC1
InChIInChI=1S/C31H25ClFN5O/c32-26-18-24(11-12-27(26)33)35-30-25-17-22(10-13-28(25)36-29(37-30)23-5-4-14-34-19-23)20-6-8-21(9-7-20)31(39)38-15-2-1-3-16-38/h4-14,17-19H,1-3,15-16H2,(H,35,36,37)
InChIKeyGWRLLKBRZSUGSD-UHFFFAOYSA-N
XLogP7.52
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.03
LogP ≤ 57.52
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-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone (CID 71274248) is [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc1)N1CCCCC1.
What is the InChIKey of [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is GWRLLKBRZSUGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClFN5O/c32-26-18-24(11-12-27(26)33)35-30-25-17-22(10-13-28(25)36-29(37-30)23-5-4-14-34-19-23)20-6-8-21(9-7-20)31(39)38-15-2-1-3-16-38/h4-14,17-19H,1-3,15-16H2,(H,35,36,37).
What are the key properties of [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone?
[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 538.03 g/mol, XLogP of 7.52, 5 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-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 71274248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).