4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid

C22H27N5O5S — CID 69309360

IUPAC4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid
SMILESCOc1cccc2c1c(C(=O)O)cn2-c1ccnc(NC2CCC(N(C)S(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H27N5O5S/c1-26(33(3,30)31)15-9-7-14(8-10-15)24-22-23-12-11-19(25-22)27-13-16(21(28)29)20-17(27)5-4-6-18(20)32-2/h4-6,11-15H,7-10H2,1-3H3,(H,28,29)(H,23,24,25)
InChIKeyKRDYGVNYRAGQTG-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.74
Rot. Bonds7

About 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid

4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid (PubChem CID 69309360) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid
PubChem CID69309360
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid
SMILESCOc1cccc2c1c(C(=O)O)cn2-c1ccnc(NC2CCC(N(C)S(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H27N5O5S/c1-26(33(3,30)31)15-9-7-14(8-10-15)24-22-23-12-11-19(25-22)27-13-16(21(28)29)20-17(27)5-4-6-18(20)32-2/h4-6,11-15H,7-10H2,1-3H3,(H,28,29)(H,23,24,25)
InChIKeyKRDYGVNYRAGQTG-UHFFFAOYSA-N
XLogP2.74
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid with MolForge

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Related Compounds

N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
CID 24823662
tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 91362323
methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate
CID 24959893
N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide
CID 59743348
sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 86659980
N-(2-hydroxycyclopentyl)-2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]quinazoline-8-carboxamide
CID 67337132
(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 58017084
tert-butyl 4-[[4-[4-(dimethylamino)indol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 90974192
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
(4,4-difluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743368
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide
CID 59718952

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid?
The IUPAC name of 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid (CID 69309360) is 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid is COc1cccc2c1c(C(=O)O)cn2-c1ccnc(NC2CCC(N(C)S(C)(=O)=O)CC2)n1.
What is the InChIKey of 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid?
The InChIKey is KRDYGVNYRAGQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-26(33(3,30)31)15-9-7-14(8-10-15)24-22-23-12-11-19(25-22)27-13-16(21(28)29)20-17(27)5-4-6-18(20)32-2/h4-6,11-15H,7-10H2,1-3H3,(H,28,29)(H,23,24,25).
What are the key properties of 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid?
4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid has a molecular weight of 473.56 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid is sourced from PubChem (CID 69309360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).