2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

C27H28F3N9O2 — CID 159075886

IUPAC2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILESCc1nc(C(=O)Cc2ccc(CN3CCN(c4nccc(Nc5cc(C6CC6)[nH]n5)n4)CC3)nc2)c(C(F)(F)F)o1
InChIInChI=1S/C27H28F3N9O2/c1-16-33-24(25(41-16)27(28,29)30)21(40)12-17-2-5-19(32-14-17)15-38-8-10-39(11-9-38)26-31-7-6-22(35-26)34-23-13-20(36-37-23)18-3-4-18/h2,5-7,13-14,18H,3-4,8-12,15H2,1H3,(H2,31,34,35,36,37)
InChIKeyKAFXZPUTZVUHEC-UHFFFAOYSA-N
MW567.58 g/mol
LogP4.28
Rot. Bonds9

About 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 159075886) has the molecular formula C27H28F3N9O2 and a molecular weight of 567.58 g/mol. Its IUPAC name is 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
PubChem CID159075886
Molecular FormulaC27H28F3N9O2
Molecular Weight567.58 g/mol
Exact Mass567.23
IUPAC Name2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILESCc1nc(C(=O)Cc2ccc(CN3CCN(c4nccc(Nc5cc(C6CC6)[nH]n5)n4)CC3)nc2)c(C(F)(F)F)o1
InChIInChI=1S/C27H28F3N9O2/c1-16-33-24(25(41-16)27(28,29)30)21(40)12-17-2-5-19(32-14-17)15-38-8-10-39(11-9-38)26-31-7-6-22(35-26)34-23-13-20(36-37-23)18-3-4-18/h2,5-7,13-14,18H,3-4,8-12,15H2,1H3,(H2,31,34,35,36,37)
InChIKeyKAFXZPUTZVUHEC-UHFFFAOYSA-N
XLogP4.28
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (CID 159075886) is 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is Cc1nc(C(=O)Cc2ccc(CN3CCN(c4nccc(Nc5cc(C6CC6)[nH]n5)n4)CC3)nc2)c(C(F)(F)F)o1.
What is the InChIKey of 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is KAFXZPUTZVUHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N9O2/c1-16-33-24(25(41-16)27(28,29)30)21(40)12-17-2-5-19(32-14-17)15-38-8-10-39(11-9-38)26-31-7-6-22(35-26)34-23-13-20(36-37-23)18-3-4-18/h2,5-7,13-14,18H,3-4,8-12,15H2,1H3,(H2,31,34,35,36,37).
What are the key properties of 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 567.58 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 159075886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).