1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone

C28H28ClN5O5 — CID 11692459

IUPAC1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone
SMILESCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C28H28ClN5O5/c1-37-25-14-23-21(13-26(25)39-20-7-10-34(11-8-20)27(36)15-35)28(32-17-31-23)33-18-5-6-24(22(29)12-18)38-16-19-4-2-3-9-30-19/h2-6,9,12-14,17,20,35H,7-8,10-11,15-16H2,1H3,(H,31,32,33)
InChIKeyPWYDEQIFZMVYET-UHFFFAOYSA-N
MW550.02 g/mol
LogP4.37
Rot. Bonds9

About 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone (PubChem CID 11692459) 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-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone
PubChem CID11692459
Molecular FormulaC28H28ClN5O5
Molecular Weight550.02 g/mol
Exact Mass549.18
IUPAC Name1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone
SMILESCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C28H28ClN5O5/c1-37-25-14-23-21(13-26(25)39-20-7-10-34(11-8-20)27(36)15-35)28(32-17-31-23)33-18-5-6-24(22(29)12-18)38-16-19-4-2-3-9-30-19/h2-6,9,12-14,17,20,35H,7-8,10-11,15-16H2,1H3,(H,31,32,33)
InChIKeyPWYDEQIFZMVYET-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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Related Compounds

1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone
CID 90864155
(3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid
CID 146469908
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-hydroxybutan-1-one
CID 58294920
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67336493
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide
CID 67334118
1-[4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69024251
1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155748259
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
CID 91605752
1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69028030

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone (CID 11692459) is 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone is COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone?
The InChIKey is PWYDEQIFZMVYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5/c1-37-25-14-23-21(13-26(25)39-20-7-10-34(11-8-20)27(36)15-35)28(32-17-31-23)33-18-5-6-24(22(29)12-18)38-16-19-4-2-3-9-30-19/h2-6,9,12-14,17,20,35H,7-8,10-11,15-16H2,1H3,(H,31,32,33).
What are the key properties of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-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-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 11692459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).