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

C26H29ClN4O5 — CID 10207842

IUPACN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESClc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIInChI=1S/C26H29ClN4O5/c27-19-3-4-21-25(35-16-34-21)24(19)30-26-23-20(28-15-29-26)13-18(33-12-9-31-7-1-2-8-31)14-22(23)36-17-5-10-32-11-6-17/h3-4,13-15,17H,1-2,5-12,16H2,(H,28,29,30)
InChIKeyQPKZNXSXCNZSDC-UHFFFAOYSA-N
MW512.99 g/mol
LogP4.79
Rot. Bonds8

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

N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (PubChem CID 10207842) has the molecular formula C26H29ClN4O5 and a molecular weight of 512.99 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
PubChem CID10207842
Molecular FormulaC26H29ClN4O5
Molecular Weight512.99 g/mol
Exact Mass512.18
IUPAC NameN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESClc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIInChI=1S/C26H29ClN4O5/c27-19-3-4-21-25(35-16-34-21)24(19)30-26-23-20(28-15-29-26)13-18(33-12-9-31-7-1-2-8-31)14-22(23)36-17-5-10-32-11-6-17/h3-4,13-15,17H,1-2,5-12,16H2,(H,28,29,30)
InChIKeyQPKZNXSXCNZSDC-UHFFFAOYSA-N
XLogP4.79
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (CID 10207842) is N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The canonical SMILES for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is Clc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2.
What is the InChIKey of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The InChIKey is QPKZNXSXCNZSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5/c27-19-3-4-21-25(35-16-34-21)24(19)30-26-23-20(28-15-29-26)13-18(33-12-9-31-7-1-2-8-31)14-22(23)36-17-5-10-32-11-6-17/h3-4,13-15,17H,1-2,5-12,16H2,(H,28,29,30).
What are the key properties of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine has a molecular weight of 512.99 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is sourced from PubChem (CID 10207842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).