[4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C20H22F3N7OS — CID 110095497

IUPAC[4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1nc(CC2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)cc(Nc2ncc(C)s2)n1
InChIInChI=1S/C20H22F3N7OS/c1-11-10-24-19(32-11)27-17-8-14(25-12(2)26-17)7-13-3-5-30(6-4-13)18(31)15-9-16(29-28-15)20(21,22)23/h8-10,13H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)
InChIKeyMNYNCQNFINLYIJ-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.13
Rot. Bonds5

About [4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 110095497) has the molecular formula C20H22F3N7OS and a molecular weight of 465.51 g/mol. Its IUPAC name is [4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID110095497
Molecular FormulaC20H22F3N7OS
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name[4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1nc(CC2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)cc(Nc2ncc(C)s2)n1
InChIInChI=1S/C20H22F3N7OS/c1-11-10-24-19(32-11)27-17-8-14(25-12(2)26-17)7-13-3-5-30(6-4-13)18(31)15-9-16(29-28-15)20(21,22)23/h8-10,13H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27)
InChIKeyMNYNCQNFINLYIJ-UHFFFAOYSA-N
XLogP4.13
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 110095497) is [4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is Cc1nc(CC2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)cc(Nc2ncc(C)s2)n1.
What is the InChIKey of [4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is MNYNCQNFINLYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7OS/c1-11-10-24-19(32-11)27-17-8-14(25-12(2)26-17)7-13-3-5-30(6-4-13)18(31)15-9-16(29-28-15)20(21,22)23/h8-10,13H,3-7H2,1-2H3,(H,28,29)(H,24,25,26,27).
What are the key properties of [4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 465.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 110095497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).