[(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

C17H25FN6O — CID 97458028

IUPAC[(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2C[C@@H]3CN(c4ncc(F)cn4)C[C@@H]3N2C)CC1
InChIInChI=1S/C17H25FN6O/c1-21-3-5-23(6-4-21)16(25)14-7-12-10-24(11-15(12)22(14)2)17-19-8-13(18)9-20-17/h8-9,12,14-15H,3-7,10-11H2,1-2H3/t12-,14-,15+/m1/s1
InChIKeyMHDTXBUWAIBKOW-YUELXQCFSA-N
MW348.43 g/mol
LogP-0.10
Rot. Bonds2

About [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

[(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 97458028) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID97458028
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name[(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2C[C@@H]3CN(c4ncc(F)cn4)C[C@@H]3N2C)CC1
InChIInChI=1S/C17H25FN6O/c1-21-3-5-23(6-4-21)16(25)14-7-12-10-24(11-15(12)22(14)2)17-19-8-13(18)9-20-17/h8-9,12,14-15H,3-7,10-11H2,1-2H3/t12-,14-,15+/m1/s1
InChIKeyMHDTXBUWAIBKOW-YUELXQCFSA-N
XLogP-0.10
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 97458028) is [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@H]2C[C@@H]3CN(c4ncc(F)cn4)C[C@@H]3N2C)CC1.
What is the InChIKey of [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MHDTXBUWAIBKOW-YUELXQCFSA-N. The full InChI is InChI=1S/C17H25FN6O/c1-21-3-5-23(6-4-21)16(25)14-7-12-10-24(11-15(12)22(14)2)17-19-8-13(18)9-20-17/h8-9,12,14-15H,3-7,10-11H2,1-2H3/t12-,14-,15+/m1/s1.
What are the key properties of [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 348.43 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 97458028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).