methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride

C42H62Cl2N20O6S2 — CID 159382850

IUPACmethanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)N1CCN(CCCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCN2CCNCC2)cn1
InChIInChI=1S/C21H30N10O3S.C20H28N10O.CH3ClO2S.ClH/c1-35(32,33)31-7-5-28(6-8-31)3-2-4-30-15-25-18-17(16-13-23-20(22)24-14-16)26-21(27-19(18)30)29-9-11-34-12-10-29;21-19-23-12-15(13-24-19)16-17-18(27-20(26-16)29-8-10-31-11-9-29)30(14-25-17)5-1-4-28-6-2-22-3-7-28;1-5(2,3)4;/h13-15H,2-12H2,1H3,(H2,22,23,24);12-14,22H,1-11H2,(H2,21,23,24);1H3;1H
InChIKeyAHXFOYUYCLQQIG-UHFFFAOYSA-N
MW1078.13 g/mol
LogP0.27
Rot. Bonds13

About methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride

methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride (PubChem CID 159382850) has the molecular formula C42H62Cl2N20O6S2 and a molecular weight of 1078.13 g/mol. Its IUPAC name is methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Namemethanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride
PubChem CID159382850
Molecular FormulaC42H62Cl2N20O6S2
Molecular Weight1078.13 g/mol
Exact Mass1076.40
IUPAC Namemethanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)N1CCN(CCCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCN2CCNCC2)cn1
InChIInChI=1S/C21H30N10O3S.C20H28N10O.CH3ClO2S.ClH/c1-35(32,33)31-7-5-28(6-8-31)3-2-4-30-15-25-18-17(16-13-23-20(22)24-14-16)26-21(27-19(18)30)29-9-11-34-12-10-29;21-19-23-12-15(13-24-19)16-17-18(27-20(26-16)29-8-10-31-11-9-29)30(14-25-17)5-1-4-28-6-2-22-3-7-28;1-5(2,3)4;/h13-15H,2-12H2,1H3,(H2,22,23,24);12-14,22H,1-11H2,(H2,21,23,24);1H3;1H
InChIKeyAHXFOYUYCLQQIG-UHFFFAOYSA-N
XLogP0.27
TPSA305.77 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.13
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)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-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride?
The IUPAC name of methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride (CID 159382850) is methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride is CS(=O)(=O)Cl.CS(=O)(=O)N1CCN(CCCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCN2CCNCC2)cn1.
What is the InChIKey of methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride?
The InChIKey is AHXFOYUYCLQQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N10O3S.C20H28N10O.CH3ClO2S.ClH/c1-35(32,33)31-7-5-28(6-8-31)3-2-4-30-15-25-18-17(16-13-23-20(22)24-14-16)26-21(27-19(18)30)29-9-11-34-12-10-29;21-19-23-12-15(13-24-19)16-17-18(27-20(26-16)29-8-10-31-11-9-29)30(14-25-17)5-1-4-28-6-2-22-3-7-28;1-5(2,3)4;/h13-15H,2-12H2,1H3,(H2,22,23,24);12-14,22H,1-11H2,(H2,21,23,24);1H3;1H.
What are the key properties of methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride?
methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride has a molecular weight of 1078.13 g/mol, XLogP of 0.27, 13 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonyl chloride;5-[9-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-[2-morpholin-4-yl-9-(3-piperazin-1-ylpropyl)purin-6-yl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 159382850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).