2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C29H31F4N9O2 — CID 126505231

IUPAC2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCN1CCN(CCn2cc(Nc3ncc(-c4ccc(CC(=O)Nc5cc(C6(C(F)(F)F)CC6)on5)c(F)c4)cn3)cn2)CC1
InChIInChI=1S/C29H31F4N9O2/c1-40-6-8-41(9-7-40)10-11-42-18-22(17-36-42)37-27-34-15-21(16-35-27)19-2-3-20(23(30)12-19)13-26(43)38-25-14-24(44-39-25)28(4-5-28)29(31,32)33/h2-3,12,14-18H,4-11,13H2,1H3,(H,34,35,37)(H,38,39,43)
InChIKeyMRAAPBPYYOTOJB-UHFFFAOYSA-N
MW613.62 g/mol
LogP4.23
Rot. Bonds10

About 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126505231) has the molecular formula C29H31F4N9O2 and a molecular weight of 613.62 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID126505231
Molecular FormulaC29H31F4N9O2
Molecular Weight613.62 g/mol
Exact Mass613.25
IUPAC Name2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCN1CCN(CCn2cc(Nc3ncc(-c4ccc(CC(=O)Nc5cc(C6(C(F)(F)F)CC6)on5)c(F)c4)cn3)cn2)CC1
InChIInChI=1S/C29H31F4N9O2/c1-40-6-8-41(9-7-40)10-11-42-18-22(17-36-42)37-27-34-15-21(16-35-27)19-2-3-20(23(30)12-19)13-26(43)38-25-14-24(44-39-25)28(4-5-28)29(31,32)33/h2-3,12,14-18H,4-11,13H2,1H3,(H,34,35,37)(H,38,39,43)
InChIKeyMRAAPBPYYOTOJB-UHFFFAOYSA-N
XLogP4.23
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide with MolForge

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Related Compounds

US10899753, Example 76
CID 151954233
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridin-3-yl]triazol-1-yl]benzamide
CID 53464781
US8653087, III-59
CID 68035678
US8653087, III-90
CID 68035721
US8653087, III-412
CID 68036192
US8653087, III-583
CID 68036412
US9725465, Example 15
CID 117926850
US9725465, Example 9
CID 117927211
US9725465, Example 3
CID 117927355
US8653087, III-64
CID 68035683
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
CID 56597985
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 68084652

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126505231) is 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is CN1CCN(CCn2cc(Nc3ncc(-c4ccc(CC(=O)Nc5cc(C6(C(F)(F)F)CC6)on5)c(F)c4)cn3)cn2)CC1.
What is the InChIKey of 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is MRAAPBPYYOTOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N9O2/c1-40-6-8-41(9-7-40)10-11-42-18-22(17-36-42)37-27-34-15-21(16-35-27)19-2-3-20(23(30)12-19)13-26(43)38-25-14-24(44-39-25)28(4-5-28)29(31,32)33/h2-3,12,14-18H,4-11,13H2,1H3,(H,34,35,37)(H,38,39,43).
What are the key properties of 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 613.62 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126505231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).