N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide

C34H43N7O2 — CID 131704486

IUPACN-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1
InChIInChI=1S/C34H43N7O2/c1-4-40(5-2)24-25-43-27-16-14-26(15-17-27)35-33-29-11-7-9-13-31(29)37-34(38-33)28-10-6-8-12-30(28)36-32(42)18-19-41-22-20-39(3)21-23-41/h6-17H,4-5,18-25H2,1-3H3,(H,36,42)(H,35,37,38)
InChIKeyVIBJAHJNWHZSJP-UHFFFAOYSA-N
MW581.77 g/mol
LogP5.34
Rot. Bonds13

About N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide

N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 131704486) has the molecular formula C34H43N7O2 and a molecular weight of 581.77 g/mol. Its IUPAC name is N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID131704486
Molecular FormulaC34H43N7O2
Molecular Weight581.77 g/mol
Exact Mass581.35
IUPAC NameN-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1
InChIInChI=1S/C34H43N7O2/c1-4-40(5-2)24-25-43-27-16-14-26(15-17-27)35-33-29-11-7-9-13-31(29)37-34(38-33)28-10-6-8-12-30(28)36-32(42)18-19-41-22-20-39(3)21-23-41/h6-17H,4-5,18-25H2,1-3H3,(H,36,42)(H,35,37,38)
InChIKeyVIBJAHJNWHZSJP-UHFFFAOYSA-N
XLogP5.34
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 131704486) is N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide is CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1.
What is the InChIKey of N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is VIBJAHJNWHZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O2/c1-4-40(5-2)24-25-43-27-16-14-26(15-17-27)35-33-29-11-7-9-13-31(29)37-34(38-33)28-10-6-8-12-30(28)36-32(42)18-19-41-22-20-39(3)21-23-41/h6-17H,4-5,18-25H2,1-3H3,(H,36,42)(H,35,37,38).
What are the key properties of N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 581.77 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 131704486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).