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

C24H33N7O4S2 — CID 50943512

IUPACN-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C24H33N7O4S2/c1-36(32,33)28-19-8-6-18(7-9-19)26-24-25-12-10-23(27-24)31-13-11-20-21(4-3-5-22(20)31)29-14-16-30(17-15-29)37(2,34)35/h3-5,10-13,18-19,28H,6-9,14-17H2,1-2H3,(H,25,26,27)
InChIKeyINYGRZCFSWSMOQ-UHFFFAOYSA-N
MW547.71 g/mol
LogP1.77
Rot. Bonds7

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

N-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 50943512) has the molecular formula C24H33N7O4S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is N-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID50943512
Molecular FormulaC24H33N7O4S2
Molecular Weight547.71 g/mol
Exact Mass547.20
IUPAC NameN-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C24H33N7O4S2/c1-36(32,33)28-19-8-6-18(7-9-19)26-24-25-12-10-23(27-24)31-13-11-20-21(4-3-5-22(20)31)29-14-16-30(17-15-29)37(2,34)35/h3-5,10-13,18-19,28H,6-9,14-17H2,1-2H3,(H,25,26,27)
InChIKeyINYGRZCFSWSMOQ-UHFFFAOYSA-N
XLogP1.77
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.71
LogP ≤ 51.77
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-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (CID 50943512) is N-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(S(C)(=O)=O)CC5)cccc43)n2)CC1.
What is the InChIKey of N-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is INYGRZCFSWSMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4S2/c1-36(32,33)28-19-8-6-18(7-9-19)26-24-25-12-10-23(27-24)31-13-11-20-21(4-3-5-22(20)31)29-14-16-30(17-15-29)37(2,34)35/h3-5,10-13,18-19,28H,6-9,14-17H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 547.71 g/mol, XLogP of 1.77, 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-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 50943512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).