(3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C20H22FN7O2 — CID 155799370

IUPAC(3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOCCn1cnc2c(N3CC4CN(C(=O)c5ncccc5F)CC4C3)ncnc21
InChIInChI=1S/C20H22FN7O2/c1-30-6-5-26-12-25-17-18(26)23-11-24-19(17)27-7-13-9-28(10-14(13)8-27)20(29)16-15(21)3-2-4-22-16/h2-4,11-14H,5-10H2,1H3
InChIKeyHAJKBJZUAOZPSJ-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.22
Rot. Bonds5

About (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 155799370) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID155799370
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name(3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOCCn1cnc2c(N3CC4CN(C(=O)c5ncccc5F)CC4C3)ncnc21
InChIInChI=1S/C20H22FN7O2/c1-30-6-5-26-12-25-17-18(26)23-11-24-19(17)27-7-13-9-28(10-14(13)8-27)20(29)16-15(21)3-2-4-22-16/h2-4,11-14H,5-10H2,1H3
InChIKeyHAJKBJZUAOZPSJ-UHFFFAOYSA-N
XLogP1.22
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 155799370) is (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is COCCn1cnc2c(N3CC4CN(C(=O)c5ncccc5F)CC4C3)ncnc21.
What is the InChIKey of (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is HAJKBJZUAOZPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-30-6-5-26-12-25-17-18(26)23-11-24-19(17)27-7-13-9-28(10-14(13)8-27)20(29)16-15(21)3-2-4-22-16/h2-4,11-14H,5-10H2,1H3.
What are the key properties of (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 411.44 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 155799370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).