N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine

C22H20ClN3O5 — CID 68881181

IUPACN-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine
SMILESCCOc1cc2ncnc(Nc3c(Cl)cc(C#CCOC)c4c3OCO4)c2cc1OC
InChIInChI=1S/C22H20ClN3O5/c1-4-29-18-10-16-14(9-17(18)28-3)22(25-11-24-16)26-19-15(23)8-13(6-5-7-27-2)20-21(19)31-12-30-20/h8-11H,4,7,12H2,1-3H3,(H,24,25,26)
InChIKeyXAKANFUKDDWTJS-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.16
Rot. Bonds6

About N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine

N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine (PubChem CID 68881181) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine
PubChem CID68881181
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC NameN-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine
SMILESCCOc1cc2ncnc(Nc3c(Cl)cc(C#CCOC)c4c3OCO4)c2cc1OC
InChIInChI=1S/C22H20ClN3O5/c1-4-29-18-10-16-14(9-17(18)28-3)22(25-11-24-16)26-19-15(23)8-13(6-5-7-27-2)20-21(19)31-12-30-20/h8-11H,4,7,12H2,1-3H3,(H,24,25,26)
InChIKeyXAKANFUKDDWTJS-UHFFFAOYSA-N
XLogP4.16
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine
CID 10347986
2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide
CID 91146976
N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 68881927
CID 173201398
CID 173201398
N-[5-fluoro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 68881186
N-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]-[1,3]dioxolo[4,5-b]pyridin-7-amine
CID 68544982
7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile
CID 10253157
1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 11489610
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 10073562
4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 10459785
N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 90957183
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine?
The IUPAC name of N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine (CID 68881181) is N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine.
What is the SMILES notation for N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine?
The canonical SMILES for N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine is CCOc1cc2ncnc(Nc3c(Cl)cc(C#CCOC)c4c3OCO4)c2cc1OC.
What is the InChIKey of N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine?
The InChIKey is XAKANFUKDDWTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-4-29-18-10-16-14(9-17(18)28-3)22(25-11-24-16)26-19-15(23)8-13(6-5-7-27-2)20-21(19)31-12-30-20/h8-11H,4,7,12H2,1-3H3,(H,24,25,26).
What are the key properties of N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine?
N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine has a molecular weight of 441.87 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 68881181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).