1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone

C22H25F3N6O — CID 177061232

IUPAC1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESCc1cc(N2CC(CC(=O)N3Cc4nc(C)nc(N5CCC5)c4C3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H25F3N6O/c1-13-6-16(8-19(26-13)22(23,24)25)30-9-15(10-30)7-20(32)31-11-17-18(12-31)27-14(2)28-21(17)29-4-3-5-29/h6,8,15H,3-5,7,9-12H2,1-2H3
InChIKeyJSHIKLNUZCHQGM-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.09
Rot. Bonds4

About 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone

1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (PubChem CID 177061232) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
PubChem CID177061232
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESCc1cc(N2CC(CC(=O)N3Cc4nc(C)nc(N5CCC5)c4C3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H25F3N6O/c1-13-6-16(8-19(26-13)22(23,24)25)30-9-15(10-30)7-20(32)31-11-17-18(12-31)27-14(2)28-21(17)29-4-3-5-29/h6,8,15H,3-5,7,9-12H2,1-2H3
InChIKeyJSHIKLNUZCHQGM-UHFFFAOYSA-N
XLogP3.09
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The IUPAC name of 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (CID 177061232) is 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The canonical SMILES for 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is Cc1cc(N2CC(CC(=O)N3Cc4nc(C)nc(N5CCC5)c4C3)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The InChIKey is JSHIKLNUZCHQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-13-6-16(8-19(26-13)22(23,24)25)30-9-15(10-30)7-20(32)31-11-17-18(12-31)27-14(2)28-21(17)29-4-3-5-29/h6,8,15H,3-5,7,9-12H2,1-2H3.
What are the key properties of 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone has a molecular weight of 446.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 177061232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).