N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

C27H31ClN4O5 — CID 10301885

IUPACN-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIInChI=1S/C27H31ClN4O5/c1-32-8-4-17(5-9-32)14-34-19-12-21-24(23(13-19)37-18-6-10-33-11-7-18)27(30-15-29-21)31-25-20(28)2-3-22-26(25)36-16-35-22/h2-3,12-13,15,17-18H,4-11,14,16H2,1H3,(H,29,30,31)
InChIKeyYQPAFFIGFWEPLF-UHFFFAOYSA-N
MW527.02 g/mol
LogP5.03
Rot. Bonds7

About N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 10301885) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID10301885
Molecular FormulaC27H31ClN4O5
Molecular Weight527.02 g/mol
Exact Mass526.20
IUPAC NameN-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIInChI=1S/C27H31ClN4O5/c1-32-8-4-17(5-9-32)14-34-19-12-21-24(23(13-19)37-18-6-10-33-11-7-18)27(30-15-29-21)31-25-20(28)2-3-22-26(25)36-16-35-22/h2-3,12-13,15,17-18H,4-11,14,16H2,1H3,(H,29,30,31)
InChIKeyYQPAFFIGFWEPLF-UHFFFAOYSA-N
XLogP5.03
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (CID 10301885) is N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1.
What is the InChIKey of N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is YQPAFFIGFWEPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O5/c1-32-8-4-17(5-9-32)14-34-19-12-21-24(23(13-19)37-18-6-10-33-11-7-18)27(30-15-29-21)31-25-20(28)2-3-22-26(25)36-16-35-22/h2-3,12-13,15,17-18H,4-11,14,16H2,1H3,(H,29,30,31).
What are the key properties of N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
N-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 527.02 g/mol, XLogP of 5.03, 7 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)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 10301885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).