2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one

C19H26F3N7O — CID 69093747

IUPAC2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCNc1nc(Nc2cnn(C3CCN(C(=O)C(C)C)CC3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C19H26F3N7O/c1-11(2)17(30)28-7-5-13(6-8-28)29-12(3)15(10-25-29)26-18-24-9-14(19(20,21)22)16(23-4)27-18/h9-11,13H,5-8H2,1-4H3,(H2,23,24,26,27)
InChIKeySEIAXAZYOURWAC-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.61
Rot. Bonds5

About 2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 69093747) has the molecular formula C19H26F3N7O and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one
PubChem CID69093747
Molecular FormulaC19H26F3N7O
Molecular Weight425.46 g/mol
Exact Mass425.22
IUPAC Name2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCNc1nc(Nc2cnn(C3CCN(C(=O)C(C)C)CC3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C19H26F3N7O/c1-11(2)17(30)28-7-5-13(6-8-28)29-12(3)15(10-25-29)26-18-24-9-14(19(20,21)22)16(23-4)27-18/h9-11,13H,5-8H2,1-4H3,(H2,23,24,26,27)
InChIKeySEIAXAZYOURWAC-UHFFFAOYSA-N
XLogP3.61
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one (CID 69093747) is 2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one is CNc1nc(Nc2cnn(C3CCN(C(=O)C(C)C)CC3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is SEIAXAZYOURWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N7O/c1-11(2)17(30)28-7-5-13(6-8-28)29-12(3)15(10-25-29)26-18-24-9-14(19(20,21)22)16(23-4)27-18/h9-11,13H,5-8H2,1-4H3,(H2,23,24,26,27).
What are the key properties of 2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 425.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 69093747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).