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

C25H34N8O3S — CID 50943845

IUPACN-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(C(=O)CN)CC5)cccc43)n2)CC1
InChIInChI=1S/C25H34N8O3S/c1-37(35,36)30-19-7-5-18(6-8-19)28-25-27-11-9-23(29-25)33-12-10-20-21(3-2-4-22(20)33)31-13-15-32(16-14-31)24(34)17-26/h2-4,9-12,18-19,30H,5-8,13-17,26H2,1H3,(H,27,28,29)
InChIKeyXQCXNDUXSUPQGJ-UHFFFAOYSA-N
MW526.67 g/mol
LogP1.30
Rot. Bonds7

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

N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 50943845) has the molecular formula C25H34N8O3S and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID50943845
Molecular FormulaC25H34N8O3S
Molecular Weight526.67 g/mol
Exact Mass526.25
IUPAC NameN-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(C(=O)CN)CC5)cccc43)n2)CC1
InChIInChI=1S/C25H34N8O3S/c1-37(35,36)30-19-7-5-18(6-8-19)28-25-27-11-9-23(29-25)33-12-10-20-21(3-2-4-22(20)33)31-13-15-32(16-14-31)24(34)17-26/h2-4,9-12,18-19,30H,5-8,13-17,26H2,1H3,(H,27,28,29)
InChIKeyXQCXNDUXSUPQGJ-UHFFFAOYSA-N
XLogP1.30
TPSA138.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (CID 50943845) is N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(C(=O)CN)CC5)cccc43)n2)CC1.
What is the InChIKey of N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is XQCXNDUXSUPQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O3S/c1-37(35,36)30-19-7-5-18(6-8-19)28-25-27-11-9-23(29-25)33-12-10-20-21(3-2-4-22(20)33)31-13-15-32(16-14-31)24(34)17-26/h2-4,9-12,18-19,30H,5-8,13-17,26H2,1H3,(H,27,28,29).
What are the key properties of N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 526.67 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 50943845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).