N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide

C26H32N8O3S — CID 50943666

IUPACN-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIInChI=1S/C26H32N8O3S/c1-38(36,37)31-20-7-5-19(6-8-20)29-26-28-13-10-24(30-26)34-14-11-21-22(3-2-4-23(21)34)32-15-17-33(18-16-32)25(35)9-12-27/h2-4,10-11,13-14,19-20,31H,5-9,15-18H2,1H3,(H,28,29,30)
InChIKeyXGTBIGDWHOVXDS-UHFFFAOYSA-N
MW536.66 g/mol
LogP2.26
Rot. Bonds7

About N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide

N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 50943666) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID50943666
Molecular FormulaC26H32N8O3S
Molecular Weight536.66 g/mol
Exact Mass536.23
IUPAC NameN-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIInChI=1S/C26H32N8O3S/c1-38(36,37)31-20-7-5-19(6-8-20)29-26-28-13-10-24(30-26)34-14-11-21-22(3-2-4-23(21)34)32-15-17-33(18-16-32)25(35)9-12-27/h2-4,10-11,13-14,19-20,31H,5-9,15-18H2,1H3,(H,28,29,30)
InChIKeyXGTBIGDWHOVXDS-UHFFFAOYSA-N
XLogP2.26
TPSA136.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (CID 50943666) is N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1.
What is the InChIKey of N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is XGTBIGDWHOVXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-38(36,37)31-20-7-5-19(6-8-20)29-26-28-13-10-24(30-26)34-14-11-21-22(3-2-4-23(21)34)32-15-17-33(18-16-32)25(35)9-12-27/h2-4,10-11,13-14,19-20,31H,5-9,15-18H2,1H3,(H,28,29,30).
What are the key properties of N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 536.66 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 50943666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).