(3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C21H28N6 — CID 24743743

IUPAC(3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1C[C@H]2CCN(c3ccc(N4CCN(c5cncnc5)CC4)cc3)[C@H]2C1
InChIInChI=1S/C21H28N6/c1-24-14-17-6-7-27(21(17)15-24)19-4-2-18(3-5-19)25-8-10-26(11-9-25)20-12-22-16-23-13-20/h2-5,12-13,16-17,21H,6-11,14-15H2,1H3/t17-,21+/m1/s1
InChIKeyXSVREVYJGGNVMF-UTKZUKDTSA-N
MW364.50 g/mol
LogP1.94
Rot. Bonds3

About (3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 24743743) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is (3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID24743743
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name(3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1C[C@H]2CCN(c3ccc(N4CCN(c5cncnc5)CC4)cc3)[C@H]2C1
InChIInChI=1S/C21H28N6/c1-24-14-17-6-7-27(21(17)15-24)19-4-2-18(3-5-19)25-8-10-26(11-9-25)20-12-22-16-23-13-20/h2-5,12-13,16-17,21H,6-11,14-15H2,1H3/t17-,21+/m1/s1
InChIKeyXSVREVYJGGNVMF-UTKZUKDTSA-N
XLogP1.94
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 24743743) is (3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1C[C@H]2CCN(c3ccc(N4CCN(c5cncnc5)CC4)cc3)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is XSVREVYJGGNVMF-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H28N6/c1-24-14-17-6-7-27(21(17)15-24)19-4-2-18(3-5-19)25-8-10-26(11-9-25)20-12-22-16-23-13-20/h2-5,12-13,16-17,21H,6-11,14-15H2,1H3/t17-,21+/m1/s1.
What are the key properties of (3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 364.50 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 24743743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).