N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

C28H34ClN5O5 — CID 11974331

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCCO5)ncnc3c2)CC1
InChIInChI=1S/C28H34ClN5O5/c1-33-6-8-34(9-7-33)10-13-36-20-16-22-25(24(17-20)39-19-4-11-35-12-5-19)28(31-18-30-22)32-26-21(29)2-3-23-27(26)38-15-14-37-23/h2-3,16-19H,4-15H2,1H3,(H,30,31,32)
InChIKeyIOXLERDREGOQSP-UHFFFAOYSA-N
MW556.06 g/mol
LogP3.98
Rot. Bonds8

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 11974331) has the molecular formula C28H34ClN5O5 and a molecular weight of 556.06 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID11974331
Molecular FormulaC28H34ClN5O5
Molecular Weight556.06 g/mol
Exact Mass555.22
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCCO5)ncnc3c2)CC1
InChIInChI=1S/C28H34ClN5O5/c1-33-6-8-34(9-7-33)10-13-36-20-16-22-25(24(17-20)39-19-4-11-35-12-5-19)28(31-18-30-22)32-26-21(29)2-3-23-27(26)38-15-14-37-23/h2-3,16-19H,4-15H2,1H3,(H,30,31,32)
InChIKeyIOXLERDREGOQSP-UHFFFAOYSA-N
XLogP3.98
TPSA90.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.06
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (CID 11974331) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCCO5)ncnc3c2)CC1.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is IOXLERDREGOQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O5/c1-33-6-8-34(9-7-33)10-13-36-20-16-22-25(24(17-20)39-19-4-11-35-12-5-19)28(31-18-30-22)32-26-21(29)2-3-23-27(26)38-15-14-37-23/h2-3,16-19H,4-15H2,1H3,(H,30,31,32).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 556.06 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 11974331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).