[1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane

C23H31ClN6O2 — CID 177061248

IUPAC[1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
SMILESCC.CCc1nc2c(c(N3CCC3)n1)CN(C(=O)OC1CN(c3cnc(C)c(Cl)c3)C1)C2
InChIInChI=1S/C21H25ClN6O2.C2H6/c1-3-19-24-18-12-28(11-16(18)20(25-19)26-5-4-6-26)21(29)30-15-9-27(10-15)14-7-17(22)13(2)23-8-14;1-2/h7-8,15H,3-6,9-12H2,1-2H3;1-2H3
InChIKeyJUYOGVVTEVCYKX-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.97
Rot. Bonds4

About [1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane

[1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane (PubChem CID 177061248) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is [1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane.

Molecular Properties

Compound Name[1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
PubChem CID177061248
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name[1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
SMILESCC.CCc1nc2c(c(N3CCC3)n1)CN(C(=O)OC1CN(c3cnc(C)c(Cl)c3)C1)C2
InChIInChI=1S/C21H25ClN6O2.C2H6/c1-3-19-24-18-12-28(11-16(18)20(25-19)26-5-4-6-26)21(29)30-15-9-27(10-15)14-7-17(22)13(2)23-8-14;1-2/h7-8,15H,3-6,9-12H2,1-2H3;1-2H3
InChIKeyJUYOGVVTEVCYKX-UHFFFAOYSA-N
XLogP3.97
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?
The IUPAC name of [1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane (CID 177061248) is [1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane.
What is the SMILES notation for [1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?
The canonical SMILES for [1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane is CC.CCc1nc2c(c(N3CCC3)n1)CN(C(=O)OC1CN(c3cnc(C)c(Cl)c3)C1)C2.
What is the InChIKey of [1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?
The InChIKey is JUYOGVVTEVCYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2.C2H6/c1-3-19-24-18-12-28(11-16(18)20(25-19)26-5-4-6-26)21(29)30-15-9-27(10-15)14-7-17(22)13(2)23-8-14;1-2/h7-8,15H,3-6,9-12H2,1-2H3;1-2H3.
What are the key properties of [1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?
[1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane has a molecular weight of 458.99 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane is sourced from PubChem (CID 177061248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).