7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium

C22H26N7O2S+ — CID 162748546

IUPAC7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium
SMILESCN1CCN(c2cnc3c(C4CCN(S(=O)(=O)c5cccnc5)CC4)nc#[n+]c3c2)CC1
InChIInChI=1S/C22H26N7O2S/c1-27-9-11-28(12-10-27)18-13-20-22(24-14-18)21(26-16-25-20)17-4-7-29(8-5-17)32(30,31)19-3-2-6-23-15-19/h2-3,6,13-15,17H,4-5,7-12H2,1H3/q+1
InChIKeyPNOSXZVYWMNHLQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP0.74
Rot. Bonds4

About 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium

7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium (PubChem CID 162748546) has the molecular formula C22H26N7O2S+ and a molecular weight of 452.56 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium
PubChem CID162748546
Molecular FormulaC22H26N7O2S+
Molecular Weight452.56 g/mol
Exact Mass452.19
IUPAC Name7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium
SMILESCN1CCN(c2cnc3c(C4CCN(S(=O)(=O)c5cccnc5)CC4)nc#[n+]c3c2)CC1
InChIInChI=1S/C22H26N7O2S/c1-27-9-11-28(12-10-27)18-13-20-22(24-14-18)21(26-16-25-20)17-4-7-29(8-5-17)32(30,31)19-3-2-6-23-15-19/h2-3,6,13-15,17H,4-5,7-12H2,1H3/q+1
InChIKeyPNOSXZVYWMNHLQ-UHFFFAOYSA-N
XLogP0.74
TPSA96.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699
7-methoxy-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)quinazoline
CID 162748489
3-(4-bromopiperidin-1-yl)sulfonylpyridine
CID 80672721
(4-phenylpiperazin-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 46602664
3-[4-(bromomethyl)piperidin-1-yl]sulfonylpyridine
CID 80668698
4-(4-methylpiperazin-1-yl)-2-pyridin-3-ylsulfonyl-1,3-dihydroisoindole
CID 142592094
4-cyclopentyl-2-methyl-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one
CID 121117389
N-methyl-6-(1-pyridin-3-ylsulfonylpiperidin-4-yl)pyrazin-2-amine
CID 95828952
4-methyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)pyrimidine
CID 110103731
ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
3-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylpyridine
CID 90493888
2-methyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 63878235

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium (CID 162748546) is 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium is CN1CCN(c2cnc3c(C4CCN(S(=O)(=O)c5cccnc5)CC4)nc#[n+]c3c2)CC1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium?
The InChIKey is PNOSXZVYWMNHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N7O2S/c1-27-9-11-28(12-10-27)18-13-20-22(24-14-18)21(26-16-25-20)17-4-7-29(8-5-17)32(30,31)19-3-2-6-23-15-19/h2-3,6,13-15,17H,4-5,7-12H2,1H3/q+1.
What are the key properties of 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium?
7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium has a molecular weight of 452.56 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-4-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2-didehydropyrido[3,2-d]pyrimidin-1-ium is sourced from PubChem (CID 162748546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).