[6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C28H33F3N10O2 — CID 71205997

IUPAC[6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESCOCCN(C)Cc1cc(C(=O)N2CCC(N3CC(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C28H33F3N10O2/c1-38(9-10-43-2)14-19-11-23(37-27(36-19)28(29,30)31)26(42)39-7-4-20(5-8-39)40-15-21(16-40)41-13-18(12-35-41)24-22-3-6-32-25(22)34-17-33-24/h3,6,11-13,17,20-21H,4-5,7-10,14-16H2,1-2H3,(H,32,33,34)
InChIKeyRNCDPQGBRYIZII-UHFFFAOYSA-N
MW598.63 g/mol
LogP2.87
Rot. Bonds9

About [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

[6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205997) has the molecular formula C28H33F3N10O2 and a molecular weight of 598.63 g/mol. Its IUPAC name is [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
PubChem CID71205997
Molecular FormulaC28H33F3N10O2
Molecular Weight598.63 g/mol
Exact Mass598.27
IUPAC Name[6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESCOCCN(C)Cc1cc(C(=O)N2CCC(N3CC(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C28H33F3N10O2/c1-38(9-10-43-2)14-19-11-23(37-27(36-19)28(29,30)31)26(42)39-7-4-20(5-8-39)40-15-21(16-40)41-13-18(12-35-41)24-22-3-6-32-25(22)34-17-33-24/h3,6,11-13,17,20-21H,4-5,7-10,14-16H2,1-2H3,(H,32,33,34)
InChIKeyRNCDPQGBRYIZII-UHFFFAOYSA-N
XLogP2.87
TPSA121.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205997) is [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is COCCN(C)Cc1cc(C(=O)N2CCC(N3CC(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is RNCDPQGBRYIZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N10O2/c1-38(9-10-43-2)14-19-11-23(37-27(36-19)28(29,30)31)26(42)39-7-4-20(5-8-39)40-15-21(16-40)41-13-18(12-35-41)24-22-3-6-32-25(22)34-17-33-24/h3,6,11-13,17,20-21H,4-5,7-10,14-16H2,1-2H3,(H,32,33,34).
What are the key properties of [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
[6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 598.63 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-methoxyethyl(methyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71205997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).