N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide

C28H38ClN7O — CID 56970358

IUPACN-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide
SMILESCN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CCCN2CCN(C)CC2)nc2ccccc12
InChIInChI=1S/C28H38ClN7O/c1-34(2)14-7-13-30-27-22-8-4-5-9-24(22)32-28(33-27)23-12-11-21(29)20-25(23)31-26(37)10-6-15-36-18-16-35(3)17-19-36/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3,(H,31,37)(H,30,32,33)
InChIKeyKVIAKNCTDSRGFW-UHFFFAOYSA-N
MW524.11 g/mol
LogP4.28
Rot. Bonds11

About N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide

N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide (PubChem CID 56970358) has the molecular formula C28H38ClN7O and a molecular weight of 524.11 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide
PubChem CID56970358
Molecular FormulaC28H38ClN7O
Molecular Weight524.11 g/mol
Exact Mass523.28
IUPAC NameN-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide
SMILESCN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CCCN2CCN(C)CC2)nc2ccccc12
InChIInChI=1S/C28H38ClN7O/c1-34(2)14-7-13-30-27-22-8-4-5-9-24(22)32-28(33-27)23-12-11-21(29)20-25(23)31-26(37)10-6-15-36-18-16-35(3)17-19-36/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3,(H,31,37)(H,30,32,33)
InChIKeyKVIAKNCTDSRGFW-UHFFFAOYSA-N
XLogP4.28
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.11
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dichlorophenyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 18593626
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809146
2-(4-chlorophenyl)-N-[3-(4-propylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 20963288
N-(2-amino-4-chlorophenyl)-4-(4-methylpiperazin-1-yl)butanamide
CID 16779496
2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide
CID 134132979
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
N',N'-dimethyl-N-[2-(1-methylindol-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride
CID 69071537
N',N'-dimethyl-N-[2-(1H-pyrrol-3-yl)quinazolin-4-yl]propane-1,3-diamine
CID 156820936
N',N'-dimethyl-N-(2-thiophen-3-ylquinazolin-4-yl)propane-1,3-diamine
CID 156820966
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 15984597
6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-phenylethenyl]quinolin-4-amine
CID 162665698
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide (CID 56970358) is N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide is CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CCCN2CCN(C)CC2)nc2ccccc12.
What is the InChIKey of N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is KVIAKNCTDSRGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O/c1-34(2)14-7-13-30-27-22-8-4-5-9-24(22)32-28(33-27)23-12-11-21(29)20-25(23)31-26(37)10-6-15-36-18-16-35(3)17-19-36/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3,(H,31,37)(H,30,32,33).
What are the key properties of N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide?
N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 524.11 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 56970358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).