[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone

C17H24N4O2 — CID 134410767

IUPAC[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone
SMILESCc1nc2c(c(N3CCC3)n1)C(C)N(C(=O)C1CCOCC1)C2
InChIInChI=1S/C17H24N4O2/c1-11-15-14(18-12(2)19-16(15)20-6-3-7-20)10-21(11)17(22)13-4-8-23-9-5-13/h11,13H,3-10H2,1-2H3
InChIKeyCMKGXZYHSSQVSR-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.82
Rot. Bonds2

About [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone

[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone (PubChem CID 134410767) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone
PubChem CID134410767
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone
SMILESCc1nc2c(c(N3CCC3)n1)C(C)N(C(=O)C1CCOCC1)C2
InChIInChI=1S/C17H24N4O2/c1-11-15-14(18-12(2)19-16(15)20-6-3-7-20)10-21(11)17(22)13-4-8-23-9-5-13/h11,13H,3-10H2,1-2H3
InChIKeyCMKGXZYHSSQVSR-UHFFFAOYSA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone (CID 134410767) is [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone is Cc1nc2c(c(N3CCC3)n1)C(C)N(C(=O)C1CCOCC1)C2.
What is the InChIKey of [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone?
The InChIKey is CMKGXZYHSSQVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11-15-14(18-12(2)19-16(15)20-6-3-7-20)10-21(11)17(22)13-4-8-23-9-5-13/h11,13H,3-10H2,1-2H3.
What are the key properties of [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone?
[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone has a molecular weight of 316.41 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 134410767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).