1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C25H27ClN4O3 — CID 167487901

IUPAC1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(NCc4ccc(C)cc4Cl)ncnc3cc2OC)CC1
InChIInChI=1S/C25H27ClN4O3/c1-4-24(31)30-9-7-18(8-10-30)33-23-12-19-21(13-22(23)32-3)28-15-29-25(19)27-14-17-6-5-16(2)11-20(17)26/h4-6,11-13,15,18H,1,7-10,14H2,2-3H3,(H,27,28,29)
InChIKeyGKCDJQBYAGUTFJ-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.77
Rot. Bonds7

About 1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 167487901) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID167487901
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(NCc4ccc(C)cc4Cl)ncnc3cc2OC)CC1
InChIInChI=1S/C25H27ClN4O3/c1-4-24(31)30-9-7-18(8-10-30)33-23-12-19-21(13-22(23)32-3)28-15-29-25(19)27-14-17-6-5-16(2)11-20(17)26/h4-6,11-13,15,18H,1,7-10,14H2,2-3H3,(H,27,28,29)
InChIKeyGKCDJQBYAGUTFJ-UHFFFAOYSA-N
XLogP4.77
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487568
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487594
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
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-(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-(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-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242989
1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155748259

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 167487901) is 1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(NCc4ccc(C)cc4Cl)ncnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is GKCDJQBYAGUTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-4-24(31)30-9-7-18(8-10-30)33-23-12-19-21(13-22(23)32-3)28-15-29-25(19)27-14-17-6-5-16(2)11-20(17)26/h4-6,11-13,15,18H,1,7-10,14H2,2-3H3,(H,27,28,29).
What are the key properties of 1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 466.97 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167487901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).