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

C23H29F3N6O — CID 177061202

IUPAC1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane
SMILESCC.Cc1nc2c(c(N3CCC3)n1)CN(C(=O)CC1CN(c3cc(C(F)(F)F)ccn3)C1)C2
InChIInChI=1S/C21H23F3N6O.C2H6/c1-13-26-17-12-30(11-16(17)20(27-13)28-5-2-6-28)19(31)7-14-9-29(10-14)18-8-15(3-4-25-18)21(22,23)24;1-2/h3-4,8,14H,2,5-7,9-12H2,1H3;1-2H3
InChIKeyPRTUVHKSAOKLTB-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.80
Rot. Bonds4

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

1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane (PubChem CID 177061202) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane
PubChem CID177061202
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane
SMILESCC.Cc1nc2c(c(N3CCC3)n1)CN(C(=O)CC1CN(c3cc(C(F)(F)F)ccn3)C1)C2
InChIInChI=1S/C21H23F3N6O.C2H6/c1-13-26-17-12-30(11-16(17)20(27-13)28-5-2-6-28)19(31)7-14-9-29(10-14)18-8-15(3-4-25-18)21(22,23)24;1-2/h3-4,8,14H,2,5-7,9-12H2,1H3;1-2H3
InChIKeyPRTUVHKSAOKLTB-UHFFFAOYSA-N
XLogP3.80
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.80
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-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane with MolForge

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Related Compounds

ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 177061307
1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
CID 177061194
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
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134410676
(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 133335211
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 7347657
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3,3-difluorocyclopentyl)methanone
CID 134410698
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone
CID 177061379
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 134410704
1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
CID 140830624
(1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154919125
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-pyrimidin-4-ylpyrrolidin-3-yl)methanone
CID 177061324

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-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane?
The IUPAC name of 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane (CID 177061202) is 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane.
What is the SMILES notation for 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane?
The canonical SMILES for 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane is CC.Cc1nc2c(c(N3CCC3)n1)CN(C(=O)CC1CN(c3cc(C(F)(F)F)ccn3)C1)C2.
What is the InChIKey of 1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane?
The InChIKey is PRTUVHKSAOKLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O.C2H6/c1-13-26-17-12-30(11-16(17)20(27-13)28-5-2-6-28)19(31)7-14-9-29(10-14)18-8-15(3-4-25-18)21(22,23)24;1-2/h3-4,8,14H,2,5-7,9-12H2,1H3;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-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane?
1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane has a molecular weight of 462.52 g/mol, XLogP of 3.80, 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-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]ethanone;ethane is sourced from PubChem (CID 177061202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).