3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide

C36H45N9O2 — CID 134148937

IUPAC3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide
SMILESCN1CCN(CCC(=O)Nc2ccc(Nc3nc(-c4ccccc4NC(=O)CCN4CCN(C)CC4)nc4ccccc34)cc2)CC1
InChIInChI=1S/C36H45N9O2/c1-42-19-23-44(24-20-42)17-15-33(46)37-27-11-13-28(14-12-27)38-35-30-8-4-6-10-32(30)40-36(41-35)29-7-3-5-9-31(29)39-34(47)16-18-45-25-21-43(2)22-26-45/h3-14H,15-26H2,1-2H3,(H,37,46)(H,39,47)(H,38,40,41)
InChIKeyWNHWUASDXAQPCU-UHFFFAOYSA-N
MW635.82 g/mol
LogP4.19
Rot. Bonds11

About 3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide

3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide (PubChem CID 134148937) has the molecular formula C36H45N9O2 and a molecular weight of 635.82 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide
PubChem CID134148937
Molecular FormulaC36H45N9O2
Molecular Weight635.82 g/mol
Exact Mass635.37
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide
SMILESCN1CCN(CCC(=O)Nc2ccc(Nc3nc(-c4ccccc4NC(=O)CCN4CCN(C)CC4)nc4ccccc34)cc2)CC1
InChIInChI=1S/C36H45N9O2/c1-42-19-23-44(24-20-42)17-15-33(46)37-27-11-13-28(14-12-27)38-35-30-8-4-6-10-32(30)40-36(41-35)29-7-3-5-9-31(29)39-34(47)16-18-45-25-21-43(2)22-26-45/h3-14H,15-26H2,1-2H3,(H,37,46)(H,39,47)(H,38,40,41)
InChIKeyWNHWUASDXAQPCU-UHFFFAOYSA-N
XLogP4.19
TPSA108.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.82
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide (CID 134148937) is 3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide is CN1CCN(CCC(=O)Nc2ccc(Nc3nc(-c4ccccc4NC(=O)CCN4CCN(C)CC4)nc4ccccc34)cc2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
The InChIKey is WNHWUASDXAQPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9O2/c1-42-19-23-44(24-20-42)17-15-33(46)37-27-11-13-28(14-12-27)38-35-30-8-4-6-10-32(30)40-36(41-35)29-7-3-5-9-31(29)39-34(47)16-18-45-25-21-43(2)22-26-45/h3-14H,15-26H2,1-2H3,(H,37,46)(H,39,47)(H,38,40,41).
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide has a molecular weight of 635.82 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 134148937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).