4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile

C25H28ClN7O — CID 143397730

IUPAC4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile
SMILESCN(Cl)CCCNc1nc(CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2ccccc12
InChIInChI=1S/C25H28ClN7O/c1-31(26)12-4-11-28-24-21-5-2-3-6-22(21)29-23(30-24)18-32-13-15-33(16-14-32)25(34)20-9-7-19(17-27)8-10-20/h2-3,5-10H,4,11-16,18H2,1H3,(H,28,29,30)
InChIKeyHQPYVHNWERQYBB-UHFFFAOYSA-N
MW478.00 g/mol
LogP3.35
Rot. Bonds8

About 4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile

4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 143397730) has the molecular formula C25H28ClN7O and a molecular weight of 478.00 g/mol. Its IUPAC name is 4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile
PubChem CID143397730
Molecular FormulaC25H28ClN7O
Molecular Weight478.00 g/mol
Exact Mass477.20
IUPAC Name4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile
SMILESCN(Cl)CCCNc1nc(CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2ccccc12
InChIInChI=1S/C25H28ClN7O/c1-31(26)12-4-11-28-24-21-5-2-3-6-22(21)29-23(30-24)18-32-13-15-33(16-14-32)25(34)20-9-7-19(17-27)8-10-20/h2-3,5-10H,4,11-16,18H2,1H3,(H,28,29,30)
InChIKeyHQPYVHNWERQYBB-UHFFFAOYSA-N
XLogP3.35
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile (CID 143397730) is 4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile is CN(Cl)CCCNc1nc(CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2ccccc12.
What is the InChIKey of 4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is HQPYVHNWERQYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O/c1-31(26)12-4-11-28-24-21-5-2-3-6-22(21)29-23(30-24)18-32-13-15-33(16-14-32)25(34)20-9-7-19(17-27)8-10-20/h2-3,5-10H,4,11-16,18H2,1H3,(H,28,29,30).
What are the key properties of 4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 478.00 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 143397730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).