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

C25H34N6O4S2 — CID 50943588

IUPACN-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C25H34N6O4S2/c1-36(32,33)20-11-15-30(16-12-20)22-4-3-5-23-21(22)13-17-31(23)24-10-14-26-25(28-24)27-18-6-8-19(9-7-18)29-37(2,34)35/h3-5,10,13-14,17-20,29H,6-9,11-12,15-16H2,1-2H3,(H,26,27,28)
InChIKeyMPAZWRVTQIDWSL-UHFFFAOYSA-N
MW546.72 g/mol
LogP2.71
Rot. Bonds7

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

N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 50943588) has the molecular formula C25H34N6O4S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID50943588
Molecular FormulaC25H34N6O4S2
Molecular Weight546.72 g/mol
Exact Mass546.21
IUPAC NameN-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C25H34N6O4S2/c1-36(32,33)20-11-15-30(16-12-20)22-4-3-5-23-21(22)13-17-31(23)24-10-14-26-25(28-24)27-18-6-8-19(9-7-18)29-37(2,34)35/h3-5,10,13-14,17-20,29H,6-9,11-12,15-16H2,1-2H3,(H,26,27,28)
InChIKeyMPAZWRVTQIDWSL-UHFFFAOYSA-N
XLogP2.71
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 52.71
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-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (CID 50943588) is N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1.
What is the InChIKey of N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is MPAZWRVTQIDWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S2/c1-36(32,33)20-11-15-30(16-12-20)22-4-3-5-23-21(22)13-17-31(23)24-10-14-26-25(28-24)27-18-6-8-19(9-7-18)29-37(2,34)35/h3-5,10,13-14,17-20,29H,6-9,11-12,15-16H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 546.72 g/mol, XLogP of 2.71, 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-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 50943588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).