2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline

C17H24N5O4S- — CID 154630897

IUPAC2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline
SMILESCOc1cc2nc(N)nc(N3CCC(CCNS(=O)[O-])CC3)c2cc1OC
InChIInChI=1S/C17H25N5O4S/c1-25-14-9-12-13(10-15(14)26-2)20-17(18)21-16(12)22-7-4-11(5-8-22)3-6-19-27(23)24/h9-11,19H,3-8H2,1-2H3,(H,23,24)(H2,18,20,21)/p-1
InChIKeyVGNOYVIAAWINMZ-UHFFFAOYSA-M
MW394.48 g/mol
LogP1.22
Rot. Bonds7

About 2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline

2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline (PubChem CID 154630897) has the molecular formula C17H24N5O4S- and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline
PubChem CID154630897
Molecular FormulaC17H24N5O4S-
Molecular Weight394.48 g/mol
Exact Mass394.16
IUPAC Name2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline
SMILESCOc1cc2nc(N)nc(N3CCC(CCNS(=O)[O-])CC3)c2cc1OC
InChIInChI=1S/C17H25N5O4S/c1-25-14-9-12-13(10-15(14)26-2)20-17(18)21-16(12)22-7-4-11(5-8-22)3-6-19-27(23)24/h9-11,19H,3-8H2,1-2H3,(H,23,24)(H2,18,20,21)/p-1
InChIKeyVGNOYVIAAWINMZ-UHFFFAOYSA-M
XLogP1.22
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Alfuzosin
CID 2092
Erlotinib
CID 176870
Vandetanib
CID 3081361
Terazosin
CID 5401
Alfuzosin Hydrochloride
CID 71764
Erlotinib Hydrochloride
CID 176871
N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
CID 2051
Tandutinib
CID 3038522
Bunazosin
CID 2472
Terazosin Hydrochloride Anhydrous
CID 44383
Icotinib
CID 22024915
PD-153035
CID 4705

Frequently Asked Questions

What is the IUPAC name of 2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline?
The IUPAC name of 2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline (CID 154630897) is 2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline.
What is the SMILES notation for 2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline?
The canonical SMILES for 2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline is COc1cc2nc(N)nc(N3CCC(CCNS(=O)[O-])CC3)c2cc1OC.
What is the InChIKey of 2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline?
The InChIKey is VGNOYVIAAWINMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25N5O4S/c1-25-14-9-12-13(10-15(14)26-2)20-17(18)21-16(12)22-7-4-11(5-8-22)3-6-19-27(23)24/h9-11,19H,3-8H2,1-2H3,(H,23,24)(H2,18,20,21)/p-1.
What are the key properties of 2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline?
2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline has a molecular weight of 394.48 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6,7-dimethoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline is sourced from PubChem (CID 154630897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).