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

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Launch Full Analysis

Related Compounds

7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 170323529
N-(1-cyclopropylpiperidin-4-yl)-7-[4-(dimethylamino)but-1-ynyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-6-methoxyquinazolin-4-amine
CID 162761730
6-methoxy-2-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761687
7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 170126022
6-methoxy-7-[4-(4-methylpiperidin-1-yl)but-1-ynyl]-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761801
6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761648
2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
CID 163855179
6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
CID 163722458
N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 162761754
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
CID 162761727
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine
CID 169082820
1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
CID 71738547

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).