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'}

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Related Compounds

N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide
CID 146309323
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide
CID 146309259
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide
CID 153396621
N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-propylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-ethylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-methyl-N-phenylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-phenylethanesulfonamide
CID 158100768
6-chloro-N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350557
6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
CID 146350496
2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 45379922
1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide
CID 175992984
6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide
CID 161152811
6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350677
3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one
CID 146309252
6-methyl-2-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylethyl)quinazolin-4-amine
CID 143828305

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).