3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile

C24H34N10 — CID 146646837

IUPAC3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile
SMILESCCC1CCC(NCCC#N)CC(Nc2nc(Nc3cc(C)[nH]n3)cc(-c3cn(C)cn3)n2)C1
InChIInChI=1S/C24H34N10/c1-4-17-6-7-18(26-9-5-8-25)12-19(11-17)28-24-29-20(21-14-34(3)15-27-21)13-22(31-24)30-23-10-16(2)32-33-23/h10,13-15,17-19,26H,4-7,9,11-12H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyTYRLPFNOWYOBNL-UHFFFAOYSA-N
MW462.61 g/mol
LogP3.90
Rot. Bonds9

About 3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile

3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile (PubChem CID 146646837) has the molecular formula C24H34N10 and a molecular weight of 462.61 g/mol. Its IUPAC name is 3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile
PubChem CID146646837
Molecular FormulaC24H34N10
Molecular Weight462.61 g/mol
Exact Mass462.30
IUPAC Name3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile
SMILESCCC1CCC(NCCC#N)CC(Nc2nc(Nc3cc(C)[nH]n3)cc(-c3cn(C)cn3)n2)C1
InChIInChI=1S/C24H34N10/c1-4-17-6-7-18(26-9-5-8-25)12-19(11-17)28-24-29-20(21-14-34(3)15-27-21)13-22(31-24)30-23-10-16(2)32-33-23/h10,13-15,17-19,26H,4-7,9,11-12H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyTYRLPFNOWYOBNL-UHFFFAOYSA-N
XLogP3.90
TPSA132.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(1S,5R)-3-[[4-hydrazinyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166773713
3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile
CID 166773794
3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646458
3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile
CID 166773948
2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
CID 146646451
3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645971
3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646011
3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
CID 146646029
3-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146644875
3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646404
3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile
CID 146644889
3-[2,6-diethyl-4-[[3-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]propanenitrile
CID 146645979

Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile?
The IUPAC name of 3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile (CID 146646837) is 3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile.
What is the SMILES notation for 3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile?
The canonical SMILES for 3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile is CCC1CCC(NCCC#N)CC(Nc2nc(Nc3cc(C)[nH]n3)cc(-c3cn(C)cn3)n2)C1.
What is the InChIKey of 3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile?
The InChIKey is TYRLPFNOWYOBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N10/c1-4-17-6-7-18(26-9-5-8-25)12-19(11-17)28-24-29-20(21-14-34(3)15-27-21)13-22(31-24)30-23-10-16(2)32-33-23/h10,13-15,17-19,26H,4-7,9,11-12H2,1-3H3,(H3,28,29,30,31,32,33).
What are the key properties of 3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile?
3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile has a molecular weight of 462.61 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile is sourced from PubChem (CID 146646837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).