2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide

C21H26ClN7O2S — CID 146309259

IUPAC2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide
SMILESCc1cccc(NS(=O)(=O)CCNc2nc(N3CCN(C)CC3)nc3cnc(Cl)cc23)c1
InChIInChI=1S/C21H26ClN7O2S/c1-15-4-3-5-16(12-15)27-32(30,31)11-6-23-20-17-13-19(22)24-14-18(17)25-21(26-20)29-9-7-28(2)8-10-29/h3-5,12-14,27H,6-11H2,1-2H3,(H,23,25,26)
InChIKeyOWCBGVWCYKLKLO-UHFFFAOYSA-N
MW476.01 g/mol
LogP2.59
Rot. Bonds7

About 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide

2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide (PubChem CID 146309259) has the molecular formula C21H26ClN7O2S and a molecular weight of 476.01 g/mol. Its IUPAC name is 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide.

Molecular Properties

Compound Name2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide
PubChem CID146309259
Molecular FormulaC21H26ClN7O2S
Molecular Weight476.01 g/mol
Exact Mass475.16
IUPAC Name2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide
SMILESCc1cccc(NS(=O)(=O)CCNc2nc(N3CCN(C)CC3)nc3cnc(Cl)cc23)c1
InChIInChI=1S/C21H26ClN7O2S/c1-15-4-3-5-16(12-15)27-32(30,31)11-6-23-20-17-13-19(22)24-14-18(17)25-21(26-20)29-9-7-28(2)8-10-29/h3-5,12-14,27H,6-11H2,1-2H3,(H,23,25,26)
InChIKeyOWCBGVWCYKLKLO-UHFFFAOYSA-N
XLogP2.59
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.01
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide?
The IUPAC name of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide (CID 146309259) is 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide.
What is the SMILES notation for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide?
The canonical SMILES for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide is Cc1cccc(NS(=O)(=O)CCNc2nc(N3CCN(C)CC3)nc3cnc(Cl)cc23)c1.
What is the InChIKey of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide?
The InChIKey is OWCBGVWCYKLKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2S/c1-15-4-3-5-16(12-15)27-32(30,31)11-6-23-20-17-13-19(22)24-14-18(17)25-21(26-20)29-9-7-28(2)8-10-29/h3-5,12-14,27H,6-11H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide?
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide has a molecular weight of 476.01 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide is sourced from PubChem (CID 146309259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).