4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide

C30H34N8O3 — CID 66763076

IUPAC4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCN1CCN(CCOc2cccc(NC(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)c2)CC1
InChIInChI=1S/C30H34N8O3/c1-37-11-13-38(14-12-37)15-16-41-24-8-3-7-23(18-24)36-30(40)35-22-6-2-5-21(17-22)19-32-29-26-10-4-9-25(28(31)39)27(26)33-20-34-29/h2-10,17-18,20H,11-16,19H2,1H3,(H2,31,39)(H,32,33,34)(H2,35,36,40)
InChIKeyBMBRORMYOGZNDI-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.61
Rot. Bonds10

About 4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763076) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763076
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC Name4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCN1CCN(CCOc2cccc(NC(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)c2)CC1
InChIInChI=1S/C30H34N8O3/c1-37-11-13-38(14-12-37)15-16-41-24-8-3-7-23(18-24)36-30(40)35-22-6-2-5-21(17-22)19-32-29-26-10-4-9-25(28(31)39)27(26)33-20-34-29/h2-10,17-18,20H,11-16,19H2,1H3,(H2,31,39)(H,32,33,34)(H2,35,36,40)
InChIKeyBMBRORMYOGZNDI-UHFFFAOYSA-N
XLogP3.61
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763076) is 4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide is CN1CCN(CCOc2cccc(NC(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)c2)CC1.
What is the InChIKey of 4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is BMBRORMYOGZNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-37-11-13-38(14-12-37)15-16-41-24-8-3-7-23(18-24)36-30(40)35-22-6-2-5-21(17-22)19-32-29-26-10-4-9-25(28(31)39)27(26)33-20-34-29/h2-10,17-18,20H,11-16,19H2,1H3,(H2,31,39)(H,32,33,34)(H2,35,36,40).
What are the key properties of 4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 554.66 g/mol, XLogP of 3.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]carbamoylamino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).