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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

C21H24F2N6O — CID 177061194

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[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
SMILESCc1nc2c(c(N3CCC3)n1)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2
InChIInChI=1S/C21H24F2N6O/c1-13-25-18-12-29(11-16(18)21(26-13)27-5-2-6-27)19(30)7-14-9-28(10-14)15-3-4-24-17(8-15)20(22)23/h3-4,8,14,20H,2,5-7,9-12H2,1H3
InChIKeyXXNFUZPBDRKCTC-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.70
Rot. Bonds5

About 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

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 (PubChem CID 177061194) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 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-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
PubChem CID177061194
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name1-[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
SMILESCc1nc2c(c(N3CCC3)n1)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2
InChIInChI=1S/C21H24F2N6O/c1-13-25-18-12-29(11-16(18)21(26-13)27-5-2-6-27)19(30)7-14-9-28(10-14)15-3-4-24-17(8-15)20(22)23/h3-4,8,14,20H,2,5-7,9-12H2,1H3
InChIKeyXXNFUZPBDRKCTC-UHFFFAOYSA-N
XLogP2.70
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.70
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-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (CID 177061194) is 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.
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-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is Cc1nc2c(c(N3CCC3)n1)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)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-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The InChIKey is XXNFUZPBDRKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-13-25-18-12-29(11-16(18)21(26-13)27-5-2-6-27)19(30)7-14-9-28(10-14)15-3-4-24-17(8-15)20(22)23/h3-4,8,14,20H,2,5-7,9-12H2,1H3.
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-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone has a molecular weight of 414.46 g/mol, XLogP of 2.70, 5 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-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 177061194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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