(4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone

C36H49N9O3Si — CID 170783930

IUPAC(4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone
SMILESCc1cccc(-c2nn(C3CCCCO3)cc2-c2ccnc(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)N3CCN(C)CC3)C4)c2)n1
InChIInChI=1S/C36H49N9O3Si/c1-26-9-8-10-29(38-26)34-28(22-45(40-34)33-11-6-7-18-48-33)27-12-13-37-30(21-27)35-39-31-23-43(36(46)42-16-14-41(2)15-17-42)24-32(31)44(35)25-47-19-20-49(3,4)5/h8-10,12-13,21-22,33H,6-7,11,14-20,23-25H2,1-5H3
InChIKeyGZVISUVMJCQHDX-UHFFFAOYSA-N
MW683.93 g/mol
LogP5.87
Rot. Bonds9

About (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone

(4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone (PubChem CID 170783930) has the molecular formula C36H49N9O3Si and a molecular weight of 683.93 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone
PubChem CID170783930
Molecular FormulaC36H49N9O3Si
Molecular Weight683.93 g/mol
Exact Mass683.37
IUPAC Name(4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone
SMILESCc1cccc(-c2nn(C3CCCCO3)cc2-c2ccnc(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)N3CCN(C)CC3)C4)c2)n1
InChIInChI=1S/C36H49N9O3Si/c1-26-9-8-10-29(38-26)34-28(22-45(40-34)33-11-6-7-18-48-33)27-12-13-37-30(21-27)35-39-31-23-43(36(46)42-16-14-41(2)15-17-42)24-32(31)44(35)25-47-19-20-49(3,4)5/h8-10,12-13,21-22,33H,6-7,11,14-20,23-25H2,1-5H3
InChIKeyGZVISUVMJCQHDX-UHFFFAOYSA-N
XLogP5.87
TPSA106.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.93
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone (CID 170783930) is (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone is Cc1cccc(-c2nn(C3CCCCO3)cc2-c2ccnc(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)N3CCN(C)CC3)C4)c2)n1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone?
The InChIKey is GZVISUVMJCQHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N9O3Si/c1-26-9-8-10-29(38-26)34-28(22-45(40-34)33-11-6-7-18-48-33)27-12-13-37-30(21-27)35-39-31-23-43(36(46)42-16-14-41(2)15-17-42)24-32(31)44(35)25-47-19-20-49(3,4)5/h8-10,12-13,21-22,33H,6-7,11,14-20,23-25H2,1-5H3.
What are the key properties of (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone?
(4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone has a molecular weight of 683.93 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone is sourced from PubChem (CID 170783930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).