N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine

C27H32ClN5O5 — CID 173003015

IUPACN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
SMILES[2H]C([2H])([2H])N1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIInChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)/i1D3
InChIKeyOUKYUETWWIPKQR-FIBGUPNXSA-N
MW545.05 g/mol
LogP3.94
Rot. Bonds9

About N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine

N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine (PubChem CID 173003015) has the molecular formula C27H32ClN5O5 and a molecular weight of 545.05 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
PubChem CID173003015
Molecular FormulaC27H32ClN5O5
Molecular Weight545.05 g/mol
Exact Mass544.23
IUPAC NameN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
SMILES[2H]C([2H])([2H])N1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIInChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)/i1D3
InChIKeyOUKYUETWWIPKQR-FIBGUPNXSA-N
XLogP3.94
TPSA90.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.05
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine?
The IUPAC name of 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) is N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine?
The canonical SMILES for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine is [2H]C([2H])([2H])N1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1.
What is the InChIKey of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine?
The InChIKey is OUKYUETWWIPKQR-FIBGUPNXSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)/i1D3.
What are the key properties of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine?
N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine has a molecular weight of 545.05 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine is sourced from PubChem (CID 173003015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).