4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide

C24H32N8O3S — CID 50943589

IUPAC4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(C(N)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C24H32N8O3S/c1-36(34,35)29-18-7-5-17(6-8-18)27-24-26-11-9-22(28-24)32-12-10-19-20(3-2-4-21(19)32)30-13-15-31(16-14-30)23(25)33/h2-4,9-12,17-18,29H,5-8,13-16H2,1H3,(H2,25,33)(H,26,27,28)
InChIKeyJSVIYTANQDSALO-UHFFFAOYSA-N
MW512.64 g/mol
LogP1.89
Rot. Bonds6

About 4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide

4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide (PubChem CID 50943589) has the molecular formula C24H32N8O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide
PubChem CID50943589
Molecular FormulaC24H32N8O3S
Molecular Weight512.64 g/mol
Exact Mass512.23
IUPAC Name4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(C(N)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C24H32N8O3S/c1-36(34,35)29-18-7-5-17(6-8-18)27-24-26-11-9-22(28-24)32-12-10-19-20(3-2-4-21(19)32)30-13-15-31(16-14-30)23(25)33/h2-4,9-12,17-18,29H,5-8,13-16H2,1H3,(H2,25,33)(H,26,27,28)
InChIKeyJSVIYTANQDSALO-UHFFFAOYSA-N
XLogP1.89
TPSA138.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide (CID 50943589) is 4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide is CS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCN(C(N)=O)CC5)cccc43)n2)CC1.
What is the InChIKey of 4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide?
The InChIKey is JSVIYTANQDSALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3S/c1-36(34,35)29-18-7-5-17(6-8-18)27-24-26-11-9-22(28-24)32-12-10-19-20(3-2-4-21(19)32)30-13-15-31(16-14-30)23(25)33/h2-4,9-12,17-18,29H,5-8,13-16H2,1H3,(H2,25,33)(H,26,27,28).
What are the key properties of 4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide?
4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 50943589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).