N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide

C20H25N5O3S — CID 59743348

IUPACN-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide
SMILESCN(c1cccc2c1ccn2-c1ccnc(NC2CCC(O)CC2)n1)S(C)(=O)=O
InChIInChI=1S/C20H25N5O3S/c1-24(29(2,27)28)17-4-3-5-18-16(17)11-13-25(18)19-10-12-21-20(23-19)22-14-6-8-15(26)9-7-14/h3-5,10-15,26H,6-9H2,1-2H3,(H,21,22,23)
InChIKeyIMFQDJXKOGWVNK-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.53
Rot. Bonds5

About N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide

N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide (PubChem CID 59743348) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide
PubChem CID59743348
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide
SMILESCN(c1cccc2c1ccn2-c1ccnc(NC2CCC(O)CC2)n1)S(C)(=O)=O
InChIInChI=1S/C20H25N5O3S/c1-24(29(2,27)28)17-4-3-5-18-16(17)11-13-25(18)19-10-12-21-20(23-19)22-14-6-8-15(26)9-7-14/h3-5,10-15,26H,6-9H2,1-2H3,(H,21,22,23)
InChIKeyIMFQDJXKOGWVNK-UHFFFAOYSA-N
XLogP2.53
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[4-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743509
tert-butyl 4-[[4-[4-(dimethylamino)indol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 90974192
2-[4-[[4-[4-(dimethylamino)indol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propanamide
CID 90961333
2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione
CID 59743487
(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 58017084
4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide
CID 50943589
(3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743370
[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]methanol;ethane
CID 143687462
2-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]propan-2-ol
CID 89431859
methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate
CID 24959893
N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 59743420
sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 86659980

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide (CID 59743348) is N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide is CN(c1cccc2c1ccn2-c1ccnc(NC2CCC(O)CC2)n1)S(C)(=O)=O.
What is the InChIKey of N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide?
The InChIKey is IMFQDJXKOGWVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-24(29(2,27)28)17-4-3-5-18-16(17)11-13-25(18)19-10-12-21-20(23-19)22-14-6-8-15(26)9-7-14/h3-5,10-15,26H,6-9H2,1-2H3,(H,21,22,23).
What are the key properties of N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide?
N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide has a molecular weight of 415.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 59743348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).