[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid

C40H54N10O7S3 — CID 87314882

IUPAC[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCC(C(c5nc(N(C)C6CCC(CS(=O)(=O)N7CCN(C)CC7)CC6)c6cc[nH]c6n5)S(=O)(=O)O)CC4)ncnc32)cc1
InChIInChI=1S/C40H54N10O7S3/c1-27-5-15-32(16-6-27)59(53,54)50-20-18-34-38(42-26-43-39(34)50)47(3)31-13-9-29(10-14-31)35(60(55,56)57)37-44-36-33(17-19-41-36)40(45-37)48(4)30-11-7-28(8-12-30)25-58(51,52)49-23-21-46(2)22-24-49/h5-6,15-20,26,28-31,35H,7-14,21-25H2,1-4H3,(H,41,44,45)(H,55,56,57)
InChIKeyHLPBAVMZMXIDLG-UHFFFAOYSA-N
MW883.14 g/mol
LogP4.44
Rot. Bonds12

About [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid

[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid (PubChem CID 87314882) has the molecular formula C40H54N10O7S3 and a molecular weight of 883.14 g/mol. Its IUPAC name is [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid
PubChem CID87314882
Molecular FormulaC40H54N10O7S3
Molecular Weight883.14 g/mol
Exact Mass882.33
IUPAC Name[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCC(C(c5nc(N(C)C6CCC(CS(=O)(=O)N7CCN(C)CC7)CC6)c6cc[nH]c6n5)S(=O)(=O)O)CC4)ncnc32)cc1
InChIInChI=1S/C40H54N10O7S3/c1-27-5-15-32(16-6-27)59(53,54)50-20-18-34-38(42-26-43-39(34)50)47(3)31-13-9-29(10-14-31)35(60(55,56)57)37-44-36-33(17-19-41-36)40(45-37)48(4)30-11-7-28(8-12-30)25-58(51,52)49-23-21-46(2)22-24-49/h5-6,15-20,26,28-31,35H,7-14,21-25H2,1-4H3,(H,41,44,45)(H,55,56,57)
InChIKeyHLPBAVMZMXIDLG-UHFFFAOYSA-N
XLogP4.44
TPSA207.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.14
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid?
The IUPAC name of [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid (CID 87314882) is [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid.
What is the SMILES notation for [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid?
The canonical SMILES for [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCC(C(c5nc(N(C)C6CCC(CS(=O)(=O)N7CCN(C)CC7)CC6)c6cc[nH]c6n5)S(=O)(=O)O)CC4)ncnc32)cc1.
What is the InChIKey of [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid?
The InChIKey is HLPBAVMZMXIDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N10O7S3/c1-27-5-15-32(16-6-27)59(53,54)50-20-18-34-38(42-26-43-39(34)50)47(3)31-13-9-29(10-14-31)35(60(55,56)57)37-44-36-33(17-19-41-36)40(45-37)48(4)30-11-7-28(8-12-30)25-58(51,52)49-23-21-46(2)22-24-49/h5-6,15-20,26,28-31,35H,7-14,21-25H2,1-4H3,(H,41,44,45)(H,55,56,57).
What are the key properties of [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid?
[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid has a molecular weight of 883.14 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-[4-[methyl-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methanesulfonic acid is sourced from PubChem (CID 87314882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).