N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide

C24H30F3N7O4 — CID 167236102

IUPACN-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCn1nc(Nc2ccc(C(F)(F)F)cn2)c2ncn(CC(=O)NC3CCC(OCC(C)(C)O)CC3)c(=O)c21
InChIInChI=1S/C24H30F3N7O4/c1-23(2,37)12-38-16-7-5-15(6-8-16)30-18(35)11-34-13-29-19-20(22(34)36)33(3)32-21(19)31-17-9-4-14(10-28-17)24(25,26)27/h4,9-10,13,15-16,37H,5-8,11-12H2,1-3H3,(H,30,35)(H,28,31,32)
InChIKeyDQYPIZQUQJZKES-UHFFFAOYSA-N
MW537.54 g/mol
LogP2.50
Rot. Bonds8

About N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide

N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 167236102) has the molecular formula C24H30F3N7O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID167236102
Molecular FormulaC24H30F3N7O4
Molecular Weight537.54 g/mol
Exact Mass537.23
IUPAC NameN-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCn1nc(Nc2ccc(C(F)(F)F)cn2)c2ncn(CC(=O)NC3CCC(OCC(C)(C)O)CC3)c(=O)c21
InChIInChI=1S/C24H30F3N7O4/c1-23(2,37)12-38-16-7-5-15(6-8-16)30-18(35)11-34-13-29-19-20(22(34)36)33(3)32-21(19)31-17-9-4-14(10-28-17)24(25,26)27/h4,9-10,13,15-16,37H,5-8,11-12H2,1-3H3,(H,30,35)(H,28,31,32)
InChIKeyDQYPIZQUQJZKES-UHFFFAOYSA-N
XLogP2.50
TPSA136.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 167236102) is N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide is Cn1nc(Nc2ccc(C(F)(F)F)cn2)c2ncn(CC(=O)NC3CCC(OCC(C)(C)O)CC3)c(=O)c21.
What is the InChIKey of N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is DQYPIZQUQJZKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O4/c1-23(2,37)12-38-16-7-5-15(6-8-16)30-18(35)11-34-13-29-19-20(22(34)36)33(3)32-21(19)31-17-9-4-14(10-28-17)24(25,26)27/h4,9-10,13,15-16,37H,5-8,11-12H2,1-3H3,(H,30,35)(H,28,31,32).
What are the key properties of N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 537.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 167236102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).