2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

C24H31N5O3S — CID 163855179

IUPAC2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C24H31N5O3S/c1-32-22-17-20-21(16-18(22)6-4-11-28-9-2-3-10-28)26-24(29-12-5-13-29)27-23(20)25-19-7-14-33(30,31)15-8-19/h16-17,19H,2-3,5,7-15H2,1H3,(H,25,26,27)
InChIKeyDADLXZXEEXDSIT-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.28
Rot. Bonds5

About 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163855179) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
PubChem CID163855179
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C24H31N5O3S/c1-32-22-17-20-21(16-18(22)6-4-11-28-9-2-3-10-28)26-24(29-12-5-13-29)27-23(20)25-19-7-14-33(30,31)15-8-19/h16-17,19H,2-3,5,7-15H2,1H3,(H,25,26,27)
InChIKeyDADLXZXEEXDSIT-UHFFFAOYSA-N
XLogP2.28
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
CID 163722458
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine
CID 169082820
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
N-cyclohexyl-7-[4-(dimethylamino)but-1-ynyl]-6-methoxy-2-piperidin-1-ylquinazolin-4-amine
CID 162761751
N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163809675
6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(1H-pyrrol-3-yl)quinazolin-4-amine
CID 163665863
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
N-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyclopropanecarboxamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine
CID 163489404
N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 165146468
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-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

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The IUPAC name of 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163855179) is 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.
What is the SMILES notation for 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC3)nc2cc1C#CCN1CCCC1.
What is the InChIKey of 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The InChIKey is DADLXZXEEXDSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-32-22-17-20-21(16-18(22)6-4-11-28-9-2-3-10-28)26-24(29-12-5-13-29)27-23(20)25-19-7-14-33(30,31)15-8-19/h16-17,19H,2-3,5,7-15H2,1H3,(H,25,26,27).
What are the key properties of 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 469.61 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163855179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).