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

C27H33ClN4O5 — CID 11974114

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine;hydrochloride
SMILESCl.c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCCO2
InChIInChI=1S/C27H32N4O5.ClH/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);1H
InChIKeyTZMKGXYHORIVGK-UHFFFAOYSA-N
MW529.04 g/mol
LogP4.60
Rot. Bonds8

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

N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine;hydrochloride (PubChem CID 11974114) has the molecular formula C27H33ClN4O5 and a molecular weight of 529.04 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;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine;hydrochloride
PubChem CID11974114
Molecular FormulaC27H33ClN4O5
Molecular Weight529.04 g/mol
Exact Mass528.21
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine;hydrochloride
SMILESCl.c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCCO2
InChIInChI=1S/C27H32N4O5.ClH/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);1H
InChIKeyTZMKGXYHORIVGK-UHFFFAOYSA-N
XLogP4.60
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
CID 11974021
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-(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-[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-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140758
N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140771
N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine
CID 86594820

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;hydrochloride?
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;hydrochloride (CID 11974114) is N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is TZMKGXYHORIVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5.ClH/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);1H.
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;hydrochloride?
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine;hydrochloride has a molecular weight of 529.04 g/mol, XLogP of 4.60, 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;hydrochloride is sourced from PubChem (CID 11974114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).