methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride

C40H58Cl2N20O6S2 — CID 158649450

IUPACmethanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)N1CCN(CCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCN2CCNCC2)cn1
InChIInChI=1S/C20H28N10O3S.C19H26N10O.CH3ClO2S.ClH/c1-34(31,32)30-6-3-27(4-7-30)2-5-29-14-24-17-16(15-12-22-19(21)23-13-15)25-20(26-18(17)29)28-8-10-33-11-9-28;20-18-22-11-14(12-23-18)15-16-17(26-19(25-15)28-7-9-30-10-8-28)29(13-24-16)6-5-27-3-1-21-2-4-27;1-5(2,3)4;/h12-14H,2-11H2,1H3,(H2,21,22,23);11-13,21H,1-10H2,(H2,20,22,23);1H3;1H
InChIKeyMMKKGMUZJIMACB-UHFFFAOYSA-N
MW1050.08 g/mol
LogP-0.51
Rot. Bonds11

About methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride

methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride (PubChem CID 158649450) has the molecular formula C40H58Cl2N20O6S2 and a molecular weight of 1050.08 g/mol. Its IUPAC name is methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Namemethanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride
PubChem CID158649450
Molecular FormulaC40H58Cl2N20O6S2
Molecular Weight1050.08 g/mol
Exact Mass1048.37
IUPAC Namemethanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)N1CCN(CCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCN2CCNCC2)cn1
InChIInChI=1S/C20H28N10O3S.C19H26N10O.CH3ClO2S.ClH/c1-34(31,32)30-6-3-27(4-7-30)2-5-29-14-24-17-16(15-12-22-19(21)23-13-15)25-20(26-18(17)29)28-8-10-33-11-9-28;20-18-22-11-14(12-23-18)15-16-17(26-19(25-15)28-7-9-30-10-8-28)29(13-24-16)6-5-27-3-1-21-2-4-27;1-5(2,3)4;/h12-14H,2-11H2,1H3,(H2,21,22,23);11-13,21H,1-10H2,(H2,20,22,23);1H3;1H
InChIKeyMMKKGMUZJIMACB-UHFFFAOYSA-N
XLogP-0.51
TPSA305.77 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.08
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride?
The IUPAC name of methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride (CID 158649450) is methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride is CS(=O)(=O)Cl.CS(=O)(=O)N1CCN(CCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCN2CCNCC2)cn1.
What is the InChIKey of methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride?
The InChIKey is MMKKGMUZJIMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N10O3S.C19H26N10O.CH3ClO2S.ClH/c1-34(31,32)30-6-3-27(4-7-30)2-5-29-14-24-17-16(15-12-22-19(21)23-13-15)25-20(26-18(17)29)28-8-10-33-11-9-28;20-18-22-11-14(12-23-18)15-16-17(26-19(25-15)28-7-9-30-10-8-28)29(13-24-16)6-5-27-3-1-21-2-4-27;1-5(2,3)4;/h12-14H,2-11H2,1H3,(H2,21,22,23);11-13,21H,1-10H2,(H2,20,22,23);1H3;1H.
What are the key properties of methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride?
methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride has a molecular weight of 1050.08 g/mol, XLogP of -0.51, 11 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonyl chloride;5-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 158649450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).