1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C23H22N6O3 — CID 155242975

IUPAC1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4cccc5cnn(C)c45)ncnc3cc2OC)C1
InChIInChI=1S/C23H22N6O3/c1-4-21(30)29-11-15(12-29)32-20-8-16-18(9-19(20)31-3)24-13-25-23(16)27-17-7-5-6-14-10-26-28(2)22(14)17/h4-10,13,15H,1,11-12H2,2-3H3,(H,24,25,27)
InChIKeyOXGDHKSMLHNHAL-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.04
Rot. Bonds6

About 1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 155242975) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
PubChem CID155242975
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4cccc5cnn(C)c45)ncnc3cc2OC)C1
InChIInChI=1S/C23H22N6O3/c1-4-21(30)29-11-15(12-29)32-20-8-16-18(9-19(20)31-3)24-13-25-23(16)27-17-7-5-6-14-10-26-28(2)22(14)17/h4-10,13,15H,1,11-12H2,2-3H3,(H,24,25,27)
InChIKeyOXGDHKSMLHNHAL-UHFFFAOYSA-N
XLogP3.04
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.04
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-[3-[4-[5-(furan-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 166086290
N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide
CID 166086276
1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242989
4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid
CID 68626185
1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086372
N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-(1-methylindazol-7-yl)quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinazolin-4-amine;methane
CID 161035690
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
1-[4-[4-[5-(4-fluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086373
1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487866
1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 167215841
1-[4-[7-methoxy-4-[2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167216070

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 155242975) is 1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4cccc5cnn(C)c45)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The InChIKey is OXGDHKSMLHNHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-4-21(30)29-11-15(12-29)32-20-8-16-18(9-19(20)31-3)24-13-25-23(16)27-17-7-5-6-14-10-26-28(2)22(14)17/h4-10,13,15H,1,11-12H2,2-3H3,(H,24,25,27).
What are the key properties of 1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 430.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155242975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).