N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine

C20H23ClN6O2S — CID 146309391

IUPACN-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2nc(NCCS(=O)(=O)c3ccccc3)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C20H23ClN6O2S/c1-26-8-10-27(11-9-26)20-24-17-14-23-18(21)13-16(17)19(25-20)22-7-12-30(28,29)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,22,24,25)
InChIKeyBGMFCTWRCBWHRH-UHFFFAOYSA-N
MW446.96 g/mol
LogP2.32
Rot. Bonds6

About N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine

N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146309391) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID146309391
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2nc(NCCS(=O)(=O)c3ccccc3)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C20H23ClN6O2S/c1-26-8-10-27(11-9-26)20-24-17-14-23-18(21)13-16(17)19(25-20)22-7-12-30(28,29)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,22,24,25)
InChIKeyBGMFCTWRCBWHRH-UHFFFAOYSA-N
XLogP2.32
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine (CID 146309391) is N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine is CN1CCN(c2nc(NCCS(=O)(=O)c3ccccc3)c3cc(Cl)ncc3n2)CC1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is BGMFCTWRCBWHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c1-26-8-10-27(11-9-26)20-24-17-14-23-18(21)13-16(17)19(25-20)22-7-12-30(28,29)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,22,24,25).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 446.96 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146309391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).