6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine

C25H35N5O — CID 162761768

IUPAC6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)ncnc2cc1C#CCCN1CCCC1
InChIInChI=1S/C25H35N5O/c1-19(2)30-14-9-21(10-15-30)28-25-22-17-24(31-3)20(16-23(22)26-18-27-25)8-4-5-11-29-12-6-7-13-29/h16-19,21H,5-7,9-15H2,1-3H3,(H,26,27,28)
InChIKeyPUWYGYXAJJNVGA-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.76
Rot. Bonds6

About 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine

6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine (PubChem CID 162761768) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
PubChem CID162761768
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)ncnc2cc1C#CCCN1CCCC1
InChIInChI=1S/C25H35N5O/c1-19(2)30-14-9-21(10-15-30)28-25-22-17-24(31-3)20(16-23(22)26-18-27-25)8-4-5-11-29-12-6-7-13-29/h16-19,21H,5-7,9-15H2,1-3H3,(H,26,27,28)
InChIKeyPUWYGYXAJJNVGA-UHFFFAOYSA-N
XLogP3.76
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-(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
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
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
7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 170323529
6,7-dimethoxy-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
CID 175487045
2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;hydrate
CID 71312000
6-methoxy-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 53315861
6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 72714730
6-methoxy-2-morpholin-4-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 72714452
N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine
CID 162761751

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
The IUPAC name of 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine (CID 162761768) is 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)ncnc2cc1C#CCCN1CCCC1.
What is the InChIKey of 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
The InChIKey is PUWYGYXAJJNVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-19(2)30-14-9-21(10-15-30)28-25-22-17-24(31-3)20(16-23(22)26-18-27-25)8-4-5-11-29-12-6-7-13-29/h16-19,21H,5-7,9-15H2,1-3H3,(H,26,27,28).
What are the key properties of 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine has a molecular weight of 421.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 162761768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).