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

C26H30N4O5 — CID 11974021

IUPACN-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESc1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCO2
InChIInChI=1S/C26H30N4O5/c1-2-9-30(8-1)10-13-32-19-14-21-24(23(15-19)35-18-6-11-31-12-7-18)26(28-16-27-21)29-20-4-3-5-22-25(20)34-17-33-22/h3-5,14-16,18H,1-2,6-13,17H2,(H,27,28,29)
InChIKeyLNJYPLCGMKINCO-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.13
Rot. Bonds8

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

N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (PubChem CID 11974021) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
PubChem CID11974021
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC NameN-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESc1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCO2
InChIInChI=1S/C26H30N4O5/c1-2-9-30(8-1)10-13-32-19-14-21-24(23(15-19)35-18-6-11-31-12-7-18)26(28-16-27-21)29-20-4-3-5-22-25(20)34-17-33-22/h3-5,14-16,18H,1-2,6-13,17H2,(H,27,28,29)
InChIKeyLNJYPLCGMKINCO-UHFFFAOYSA-N
XLogP4.13
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine;hydrochloride
CID 11974114
N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 173003015
N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10144363
4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
CID 22140750
N-(5-chloro-2,2-dideuterio-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 138698452
N-[7-(2-morpholin-4-ylethoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]methanimine
CID 144849149
N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine
CID 118101348
4-[3-[4-chloro-5-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholine
CID 86601567
5-(oxan-4-yloxy)-7-(2-piperidin-1-ylethoxy)-3H-quinazolin-4-one
CID 136931829
N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine
CID 126605179
N-(1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 10296738
1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
CID 42629926

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (CID 11974021) is N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The InChIKey is LNJYPLCGMKINCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-2-9-30(8-1)10-13-32-19-14-21-24(23(15-19)35-18-6-11-31-12-7-18)26(28-16-27-21)29-20-4-3-5-22-25(20)34-17-33-22/h3-5,14-16,18H,1-2,6-13,17H2,(H,27,28,29).
What are the key properties of N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine has a molecular weight of 478.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is sourced from PubChem (CID 11974021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).