N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine

C27H32N4O5 — CID 11974115

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESc1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCCO2
InChIInChI=1S/C27H32N4O5/c1-2-9-31(8-1)10-13-33-20-16-22-25(24(17-20)36-19-6-11-32-12-7-19)27(29-18-28-22)30-21-4-3-5-23-26(21)35-15-14-34-23/h3-5,16-19H,1-2,6-15H2,(H,28,29,30)
InChIKeyMNYUDSXBPUCGII-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.18
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (PubChem CID 11974115) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
PubChem CID11974115
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESc1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCCO2
InChIInChI=1S/C27H32N4O5/c1-2-9-31(8-1)10-13-33-20-16-22-25(24(17-20)36-19-6-11-32-12-7-19)27(29-18-28-22)30-21-4-3-5-23-26(21)35-15-14-34-23/h3-5,16-19H,1-2,6-15H2,(H,28,29,30)
InChIKeyMNYUDSXBPUCGII-UHFFFAOYSA-N
XLogP4.18
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (CID 11974115) is N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The InChIKey is MNYUDSXBPUCGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-2-9-31(8-1)10-13-33-20-16-22-25(24(17-20)36-19-6-11-32-12-7-19)27(29-18-28-22)30-21-4-3-5-23-26(21)35-15-14-34-23/h3-5,16-19H,1-2,6-15H2,(H,28,29,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine has a molecular weight of 492.58 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is sourced from PubChem (CID 11974115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).