N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide

C22H36N8O2 — CID 146646429

IUPACN-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide
SMILESCCC1CCC(NC(=O)CNC)CC(N(C)c2nc(Nc3cc(C)[nH]n3)cc(OC)n2)C1
InChIInChI=1S/C22H36N8O2/c1-6-15-7-8-16(24-20(31)13-23-3)11-17(10-15)30(4)22-26-18(12-21(27-22)32-5)25-19-9-14(2)28-29-19/h9,12,15-17,23H,6-8,10-11,13H2,1-5H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyCWGKBGRSDUOPEA-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.37
Rot. Bonds9

About N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide

N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide (PubChem CID 146646429) has the molecular formula C22H36N8O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide
PubChem CID146646429
Molecular FormulaC22H36N8O2
Molecular Weight444.58 g/mol
Exact Mass444.30
IUPAC NameN-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide
SMILESCCC1CCC(NC(=O)CNC)CC(N(C)c2nc(Nc3cc(C)[nH]n3)cc(OC)n2)C1
InChIInChI=1S/C22H36N8O2/c1-6-15-7-8-16(24-20(31)13-23-3)11-17(10-15)30(4)22-26-18(12-21(27-22)32-5)25-19-9-14(2)28-29-19/h9,12,15-17,23H,6-8,10-11,13H2,1-5H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyCWGKBGRSDUOPEA-UHFFFAOYSA-N
XLogP2.37
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide with MolForge

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Related Compounds

N-ethyl-2-[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 155245956
2-[(1S,5R)-3-[[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide
CID 155245967
N-[4-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]cyclohexyl]cyclopropanecarboxamide
CID 110096693
[2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 174025649
N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide
CID 110096941
2-ethoxy-N-(3-ethylcyclohexyl)acetamide
CID 64748602
6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 155229951
2-(4-methylcyclohexyl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 136526156
[2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 142574627
ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
CID 155715346
[2-[[(1S,5R)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 138605599
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-ethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
CID 163497605

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide?
The IUPAC name of N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide (CID 146646429) is N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide is CCC1CCC(NC(=O)CNC)CC(N(C)c2nc(Nc3cc(C)[nH]n3)cc(OC)n2)C1.
What is the InChIKey of N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide?
The InChIKey is CWGKBGRSDUOPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N8O2/c1-6-15-7-8-16(24-20(31)13-23-3)11-17(10-15)30(4)22-26-18(12-21(27-22)32-5)25-19-9-14(2)28-29-19/h9,12,15-17,23H,6-8,10-11,13H2,1-5H3,(H,24,31)(H2,25,26,27,28,29).
What are the key properties of N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide?
N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide has a molecular weight of 444.58 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide is sourced from PubChem (CID 146646429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).