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

C25H33N5O4S — CID 163855181

IUPACN-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCOCC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C25H33N5O4S/c1-33-23-18-21-22(17-19(23)5-4-10-29-8-2-3-9-29)27-25(30-11-13-34-14-12-30)28-24(21)26-20-6-15-35(31,32)16-7-20/h17-18,20H,2-3,6-16H2,1H3,(H,26,27,28)
InChIKeyCLXWFCKVLKOACO-UHFFFAOYSA-N
MW499.64 g/mol
LogP1.91
Rot. Bonds5

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

N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163855181) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
PubChem CID163855181
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC NameN-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCOCC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C25H33N5O4S/c1-33-23-18-21-22(17-19(23)5-4-10-29-8-2-3-9-29)27-25(30-11-13-34-14-12-30)28-24(21)26-20-6-15-35(31,32)16-7-20/h17-18,20H,2-3,6-16H2,1H3,(H,26,27,28)
InChIKeyCLXWFCKVLKOACO-UHFFFAOYSA-N
XLogP1.91
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163855181) is N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCOCC3)nc2cc1C#CCN1CCCC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The InChIKey is CLXWFCKVLKOACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-33-23-18-21-22(17-19(23)5-4-10-29-8-2-3-9-29)27-25(30-11-13-34-14-12-30)28-24(21)26-20-6-15-35(31,32)16-7-20/h17-18,20H,2-3,6-16H2,1H3,(H,26,27,28).
What are the key properties of N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 499.64 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163855181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).