1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone

C26H32F2N6O — CID 110097014

IUPAC1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
SMILESCc1cc(Nc2cc(CC3CCN(C(=O)Cc4c(F)cccc4F)CC3)nc(C(C)(C)C)n2)n[nH]1
InChIInChI=1S/C26H32F2N6O/c1-16-12-23(33-32-16)30-22-14-18(29-25(31-22)26(2,3)4)13-17-8-10-34(11-9-17)24(35)15-19-20(27)6-5-7-21(19)28/h5-7,12,14,17H,8-11,13,15H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyCEBCTXNZRHBPQN-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.85
Rot. Bonds6

About 1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone

1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone (PubChem CID 110097014) has the molecular formula C26H32F2N6O and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
PubChem CID110097014
Molecular FormulaC26H32F2N6O
Molecular Weight482.58 g/mol
Exact Mass482.26
IUPAC Name1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
SMILESCc1cc(Nc2cc(CC3CCN(C(=O)Cc4c(F)cccc4F)CC3)nc(C(C)(C)C)n2)n[nH]1
InChIInChI=1S/C26H32F2N6O/c1-16-12-23(33-32-16)30-22-14-18(29-25(31-22)26(2,3)4)13-17-8-10-34(11-9-17)24(35)15-19-20(27)6-5-7-21(19)28/h5-7,12,14,17H,8-11,13,15H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyCEBCTXNZRHBPQN-UHFFFAOYSA-N
XLogP4.85
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone (CID 110097014) is 1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone is Cc1cc(Nc2cc(CC3CCN(C(=O)Cc4c(F)cccc4F)CC3)nc(C(C)(C)C)n2)n[nH]1.
What is the InChIKey of 1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The InChIKey is CEBCTXNZRHBPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O/c1-16-12-23(33-32-16)30-22-14-18(29-25(31-22)26(2,3)4)13-17-8-10-34(11-9-17)24(35)15-19-20(27)6-5-7-21(19)28/h5-7,12,14,17H,8-11,13,15H2,1-4H3,(H2,29,30,31,32,33).
What are the key properties of 1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone has a molecular weight of 482.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 110097014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).