(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone

C17H21N7O — CID 145441209

IUPAC(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESCN1CC2CN(C(=O)c3cnc(NCc4cnccn4)nc3)CC2C1
InChIInChI=1S/C17H21N7O/c1-23-8-13-10-24(11-14(13)9-23)16(25)12-4-20-17(21-5-12)22-7-15-6-18-2-3-19-15/h2-6,13-14H,7-11H2,1H3,(H,20,21,22)
InChIKeyJMAUSYFQFIZXCR-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.51
Rot. Bonds4

About (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone

(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 145441209) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID145441209
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESCN1CC2CN(C(=O)c3cnc(NCc4cnccn4)nc3)CC2C1
InChIInChI=1S/C17H21N7O/c1-23-8-13-10-24(11-14(13)9-23)16(25)12-4-20-17(21-5-12)22-7-15-6-18-2-3-19-15/h2-6,13-14H,7-11H2,1H3,(H,20,21,22)
InChIKeyJMAUSYFQFIZXCR-UHFFFAOYSA-N
XLogP0.51
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (CID 145441209) is (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone is CN1CC2CN(C(=O)c3cnc(NCc4cnccn4)nc3)CC2C1.
What is the InChIKey of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is JMAUSYFQFIZXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-23-8-13-10-24(11-14(13)9-23)16(25)12-4-20-17(21-5-12)22-7-15-6-18-2-3-19-15/h2-6,13-14H,7-11H2,1H3,(H,20,21,22).
What are the key properties of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 339.40 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 145441209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).