1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone

C28H28ClN5O5 — CID 90864155

IUPAC1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone
SMILESCOc1ccc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)nc(OC3CCN(C(=O)CO)CC3)nc2c1
InChIInChI=1S/C28H28ClN5O5/c1-37-21-6-7-22-24(15-21)32-28(39-20-9-12-34(13-10-20)26(36)16-35)33-27(22)31-18-5-8-25(23(29)14-18)38-17-19-4-2-3-11-30-19/h2-8,11,14-15,20,35H,9-10,12-13,16-17H2,1H3,(H,31,32,33)
InChIKeyAJAWNPZEHAJOBS-UHFFFAOYSA-N
MW550.02 g/mol
LogP4.37
Rot. Bonds9

About 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone (PubChem CID 90864155) has the molecular formula C28H28ClN5O5 and a molecular weight of 550.02 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone
PubChem CID90864155
Molecular FormulaC28H28ClN5O5
Molecular Weight550.02 g/mol
Exact Mass549.18
IUPAC Name1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone
SMILESCOc1ccc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)nc(OC3CCN(C(=O)CO)CC3)nc2c1
InChIInChI=1S/C28H28ClN5O5/c1-37-21-6-7-22-24(15-21)32-28(39-20-9-12-34(13-10-20)26(36)16-35)33-27(22)31-18-5-8-25(23(29)14-18)38-17-19-4-2-3-11-30-19/h2-8,11,14-15,20,35H,9-10,12-13,16-17H2,1H3,(H,31,32,33)
InChIKeyAJAWNPZEHAJOBS-UHFFFAOYSA-N
XLogP4.37
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone (CID 90864155) is 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone is COc1ccc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)nc(OC3CCN(C(=O)CO)CC3)nc2c1.
What is the InChIKey of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone?
The InChIKey is AJAWNPZEHAJOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5/c1-37-21-6-7-22-24(15-21)32-28(39-20-9-12-34(13-10-20)26(36)16-35)33-27(22)31-18-5-8-25(23(29)14-18)38-17-19-4-2-3-11-30-19/h2-8,11,14-15,20,35H,9-10,12-13,16-17H2,1H3,(H,31,32,33).
What are the key properties of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone has a molecular weight of 550.02 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90864155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).