[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone

C22H20ClN5O3 — CID 135122225

IUPAC[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone
SMILESCOc1cc2nc(Cl)nc(NC3CN(C(=O)c4cc5ccccc5[nH]4)C3)c2cc1OC
InChIInChI=1S/C22H20ClN5O3/c1-30-18-8-14-16(9-19(18)31-2)26-22(23)27-20(14)24-13-10-28(11-13)21(29)17-7-12-5-3-4-6-15(12)25-17/h3-9,13,25H,10-11H2,1-2H3,(H,24,26,27)
InChIKeyNQDKJVBWANADOE-UHFFFAOYSA-N
MW437.89 g/mol
LogP3.72
Rot. Bonds5

About [3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone

[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone (PubChem CID 135122225) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is [3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone
PubChem CID135122225
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone
SMILESCOc1cc2nc(Cl)nc(NC3CN(C(=O)c4cc5ccccc5[nH]4)C3)c2cc1OC
InChIInChI=1S/C22H20ClN5O3/c1-30-18-8-14-16(9-19(18)31-2)26-22(23)27-20(14)24-13-10-28(11-13)21(29)17-7-12-5-3-4-6-15(12)25-17/h3-9,13,25H,10-11H2,1-2H3,(H,24,26,27)
InChIKeyNQDKJVBWANADOE-UHFFFAOYSA-N
XLogP3.72
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone (CID 135122225) is [3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone is COc1cc2nc(Cl)nc(NC3CN(C(=O)c4cc5ccccc5[nH]4)C3)c2cc1OC.
What is the InChIKey of [3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone?
The InChIKey is NQDKJVBWANADOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-30-18-8-14-16(9-19(18)31-2)26-22(23)27-20(14)24-13-10-28(11-13)21(29)17-7-12-5-3-4-6-15(12)25-17/h3-9,13,25H,10-11H2,1-2H3,(H,24,26,27).
What are the key properties of [3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone?
[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone has a molecular weight of 437.89 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 135122225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).