1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C28H26ClN5O4 — CID 155748259

IUPAC1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5ccncc5)c(Cl)c4)ncnc3cc2OC)CC1
InChIInChI=1S/C28H26ClN5O4/c1-3-27(35)34-12-8-20(9-13-34)38-26-15-21-23(16-25(26)36-2)31-17-32-28(21)33-18-4-5-24(22(29)14-18)37-19-6-10-30-11-7-19/h3-7,10-11,14-17,20H,1,8-9,12-13H2,2H3,(H,31,32,33)
InChIKeyDZDXWCRDDXRSSL-UHFFFAOYSA-N
MW532.00 g/mol
LogP5.78
Rot. Bonds8

About 1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 155748259) has the molecular formula C28H26ClN5O4 and a molecular weight of 532.00 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID155748259
Molecular FormulaC28H26ClN5O4
Molecular Weight532.00 g/mol
Exact Mass531.17
IUPAC Name1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5ccncc5)c(Cl)c4)ncnc3cc2OC)CC1
InChIInChI=1S/C28H26ClN5O4/c1-3-27(35)34-12-8-20(9-13-34)38-26-15-21-23(16-25(26)36-2)31-17-32-28(21)33-18-4-5-24(22(29)14-18)37-19-6-10-30-11-7-19/h3-7,10-11,14-17,20H,1,8-9,12-13H2,2H3,(H,31,32,33)
InChIKeyDZDXWCRDDXRSSL-UHFFFAOYSA-N
XLogP5.78
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 137376555
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487866
1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 163899230
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243048
1-[4-[4-(4-chloro-2-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404847
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
1-[4-[4-[5-[(3-chloro-2-pyridinyl)oxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 168968471

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 155748259) is 1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5ccncc5)c(Cl)c4)ncnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is DZDXWCRDDXRSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O4/c1-3-27(35)34-12-8-20(9-13-34)38-26-15-21-23(16-25(26)36-2)31-17-32-28(21)33-18-4-5-24(22(29)14-18)37-19-6-10-30-11-7-19/h3-7,10-11,14-17,20H,1,8-9,12-13H2,2H3,(H,31,32,33).
What are the key properties of 1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 532.00 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155748259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).