N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine

C26H37N5O — CID 162761751

IUPACN-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine
SMILESCOc1cc2c(NC3CCCCC3)nc(N3CCCCC3)nc2cc1C#CCCN(C)C
InChIInChI=1S/C26H37N5O/c1-30(2)15-11-8-12-20-18-23-22(19-24(20)32-3)25(27-21-13-6-4-7-14-21)29-26(28-23)31-16-9-5-10-17-31/h18-19,21H,4-7,9-11,13-17H2,1-3H3,(H,27,28,29)
InChIKeyLASCGYUZLWZUQL-UHFFFAOYSA-N
MW435.62 g/mol
LogP4.68
Rot. Bonds6

About N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine

N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine (PubChem CID 162761751) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine
PubChem CID162761751
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC NameN-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine
SMILESCOc1cc2c(NC3CCCCC3)nc(N3CCCCC3)nc2cc1C#CCCN(C)C
InChIInChI=1S/C26H37N5O/c1-30(2)15-11-8-12-20-18-23-22(19-24(20)32-3)25(27-21-13-6-4-7-14-21)29-26(28-23)31-16-9-5-10-17-31/h18-19,21H,4-7,9-11,13-17H2,1-3H3,(H,27,28,29)
InChIKeyLASCGYUZLWZUQL-UHFFFAOYSA-N
XLogP4.68
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine?
The IUPAC name of N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine (CID 162761751) is N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine.
What is the SMILES notation for N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine?
The canonical SMILES for N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine is COc1cc2c(NC3CCCCC3)nc(N3CCCCC3)nc2cc1C#CCCN(C)C.
What is the InChIKey of N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine?
The InChIKey is LASCGYUZLWZUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O/c1-30(2)15-11-8-12-20-18-23-22(19-24(20)32-3)25(27-21-13-6-4-7-14-21)29-26(28-23)31-16-9-5-10-17-31/h18-19,21H,4-7,9-11,13-17H2,1-3H3,(H,27,28,29).
What are the key properties of N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine?
N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine has a molecular weight of 435.62 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine is sourced from PubChem (CID 162761751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).