4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide

C28H39N7O — CID 15984597

IUPAC4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
SMILESCc1cc(C)c(NC(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)c(C)c1
InChIInChI=1S/C28H39N7O/c1-20-17-21(2)26(22(3)18-20)32-28(36)35-15-13-34(14-16-35)19-25-30-24-10-7-6-9-23(24)27(31-25)29-11-8-12-33(4)5/h6-7,9-10,17-18H,8,11-16,19H2,1-5H3,(H,32,36)(H,29,30,31)
InChIKeyQIWLBBOSWNOAKW-UHFFFAOYSA-N
MW489.67 g/mol
LogP4.27
Rot. Bonds8

About 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide

4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide (PubChem CID 15984597) has the molecular formula C28H39N7O and a molecular weight of 489.67 g/mol. Its IUPAC name is 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
PubChem CID15984597
Molecular FormulaC28H39N7O
Molecular Weight489.67 g/mol
Exact Mass489.32
IUPAC Name4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
SMILESCc1cc(C)c(NC(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)c(C)c1
InChIInChI=1S/C28H39N7O/c1-20-17-21(2)26(22(3)18-20)32-28(36)35-15-13-34(14-16-35)19-25-30-24-10-7-6-9-23(24)27(31-25)29-11-8-12-33(4)5/h6-7,9-10,17-18H,8,11-16,19H2,1-5H3,(H,32,36)(H,29,30,31)
InChIKeyQIWLBBOSWNOAKW-UHFFFAOYSA-N
XLogP4.27
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide (CID 15984597) is 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide is Cc1cc(C)c(NC(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)c(C)c1.
What is the InChIKey of 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide?
The InChIKey is QIWLBBOSWNOAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O/c1-20-17-21(2)26(22(3)18-20)32-28(36)35-15-13-34(14-16-35)19-25-30-24-10-7-6-9-23(24)27(31-25)29-11-8-12-33(4)5/h6-7,9-10,17-18H,8,11-16,19H2,1-5H3,(H,32,36)(H,29,30,31).
What are the key properties of 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide?
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide has a molecular weight of 489.67 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 15984597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).