[6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium

C23H27N6O4S+ — CID 123791721

IUPAC[6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium
SMILESC=[N+](C)c1nc2ccc(-c3cnc(N)c(S(=O)(=O)NC4CC4)c3)cc2c(=O)n1C1CCOCC1
InChIInChI=1S/C23H27N6O4S/c1-28(2)23-26-19-6-3-14(11-18(19)22(30)29(23)17-7-9-33-10-8-17)15-12-20(21(24)25-13-15)34(31,32)27-16-4-5-16/h3,6,11-13,16-17,27H,1,4-5,7-10H2,2H3,(H2,24,25)/q+1
InChIKeyPCYGVPUHVJHJBL-UHFFFAOYSA-N
MW483.57 g/mol
LogP1.81
Rot. Bonds6

About [6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium

[6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium (PubChem CID 123791721) has the molecular formula C23H27N6O4S+ and a molecular weight of 483.57 g/mol. Its IUPAC name is [6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium
PubChem CID123791721
Molecular FormulaC23H27N6O4S+
Molecular Weight483.57 g/mol
Exact Mass483.18
IUPAC Name[6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium
SMILESC=[N+](C)c1nc2ccc(-c3cnc(N)c(S(=O)(=O)NC4CC4)c3)cc2c(=O)n1C1CCOCC1
InChIInChI=1S/C23H27N6O4S/c1-28(2)23-26-19-6-3-14(11-18(19)22(30)29(23)17-7-9-33-10-8-17)15-12-20(21(24)25-13-15)34(31,32)27-16-4-5-16/h3,6,11-13,16-17,27H,1,4-5,7-10H2,2H3,(H2,24,25)/q+1
InChIKeyPCYGVPUHVJHJBL-UHFFFAOYSA-N
XLogP1.81
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium?
The IUPAC name of [6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium (CID 123791721) is [6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium.
What is the SMILES notation for [6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium?
The canonical SMILES for [6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium is C=[N+](C)c1nc2ccc(-c3cnc(N)c(S(=O)(=O)NC4CC4)c3)cc2c(=O)n1C1CCOCC1.
What is the InChIKey of [6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium?
The InChIKey is PCYGVPUHVJHJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N6O4S/c1-28(2)23-26-19-6-3-14(11-18(19)22(30)29(23)17-7-9-33-10-8-17)15-12-20(21(24)25-13-15)34(31,32)27-16-4-5-16/h3,6,11-13,16-17,27H,1,4-5,7-10H2,2H3,(H2,24,25)/q+1.
What are the key properties of [6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium?
[6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium has a molecular weight of 483.57 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-amino-5-(cyclopropylsulfamoyl)-3-pyridinyl]-3-(oxan-4-yl)-4-oxoquinazolin-2-yl]-methyl-methylideneazanium is sourced from PubChem (CID 123791721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).