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

C18H23N7O — CID 146186432

IUPAC(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H](Nc1ncc(C(=O)N2CC3CN(C)CC3C2)cn1)c1cnccn1
InChIInChI=1S/C18H23N7O/c1-12(16-7-19-3-4-20-16)23-18-21-5-13(6-22-18)17(26)25-10-14-8-24(2)9-15(14)11-25/h3-7,12,14-15H,8-11H2,1-2H3,(H,21,22,23)/t12-,14?,15?/m0/s1
InChIKeyHFGHEUHEPBJJAV-GRTSSRMGSA-N
MW353.43 g/mol
LogP1.07
Rot. Bonds4

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

(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone (PubChem CID 146186432) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
PubChem CID146186432
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H](Nc1ncc(C(=O)N2CC3CN(C)CC3C2)cn1)c1cnccn1
InChIInChI=1S/C18H23N7O/c1-12(16-7-19-3-4-20-16)23-18-21-5-13(6-22-18)17(26)25-10-14-8-24(2)9-15(14)11-25/h3-7,12,14-15H,8-11H2,1-2H3,(H,21,22,23)/t12-,14?,15?/m0/s1
InChIKeyHFGHEUHEPBJJAV-GRTSSRMGSA-N
XLogP1.07
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone with MolForge

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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-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone (CID 146186432) is (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]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-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone is C[C@H](Nc1ncc(C(=O)N2CC3CN(C)CC3C2)cn1)c1cnccn1.
What is the InChIKey of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is HFGHEUHEPBJJAV-GRTSSRMGSA-N. The full InChI is InChI=1S/C18H23N7O/c1-12(16-7-19-3-4-20-16)23-18-21-5-13(6-22-18)17(26)25-10-14-8-24(2)9-15(14)11-25/h3-7,12,14-15H,8-11H2,1-2H3,(H,21,22,23)/t12-,14?,15?/m0/s1.
What are the key properties of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 353.43 g/mol, XLogP of 1.07, 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-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 146186432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).