N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

C23H26N6O — CID 59743416

IUPACN-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nccc(-n3ccc4c(C(C)C#N)cccc43)n2)CC1
InChIInChI=1S/C23H26N6O/c1-15(14-24)19-4-3-5-21-20(19)11-13-29(21)22-10-12-25-23(28-22)27-18-8-6-17(7-9-18)26-16(2)30/h3-5,10-13,15,17-18H,6-9H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyQWBHDGYTGITCOO-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.91
Rot. Bonds5

About N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 59743416) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID59743416
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC NameN-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nccc(-n3ccc4c(C(C)C#N)cccc43)n2)CC1
InChIInChI=1S/C23H26N6O/c1-15(14-24)19-4-3-5-21-20(19)11-13-29(21)22-10-12-25-23(28-22)27-18-8-6-17(7-9-18)26-16(2)30/h3-5,10-13,15,17-18H,6-9H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyQWBHDGYTGITCOO-UHFFFAOYSA-N
XLogP3.91
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 59743420
2-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]propan-2-ol
CID 89431859
2-[1-[2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]acetonitrile
CID 59743489
3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
CID 50942837
N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 50943666
2-[4-[[4-[4-(dimethylamino)indol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propanamide
CID 90961333
[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]methanol;ethane
CID 143687462
4-[[4-[4-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743509
N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide
CID 59743348
4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole
CID 123150777
4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide
CID 50943589
3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
CID 50943929

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 59743416) is N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nccc(-n3ccc4c(C(C)C#N)cccc43)n2)CC1.
What is the InChIKey of N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is QWBHDGYTGITCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-15(14-24)19-4-3-5-21-20(19)11-13-29(21)22-10-12-25-23(28-22)27-18-8-6-17(7-9-18)26-16(2)30/h3-5,10-13,15,17-18H,6-9H2,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 402.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 59743416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).