2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine

C22H32N6OSi — CID 164532385

IUPAC2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine
SMILESCNc1cnc2nc(-c3nn(COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2c1
InChIInChI=1S/C22H32N6OSi/c1-22-10-14(22)8-16-18(11-22)28(13-29-6-7-30(3,4)5)27-19(16)21-25-17-9-15(23-2)12-24-20(17)26-21/h9,12,14,23H,6-8,10-11,13H2,1-5H3,(H,24,25,26)/t14-,22-/m1/s1
InChIKeyWMBXAYLWUUQKSH-JLCFBVMHSA-N
MW424.63 g/mol
LogP4.30
Rot. Bonds7

About 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine

2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine (PubChem CID 164532385) has the molecular formula C22H32N6OSi and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine.

Molecular Properties

Compound Name2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine
PubChem CID164532385
Molecular FormulaC22H32N6OSi
Molecular Weight424.63 g/mol
Exact Mass424.24
IUPAC Name2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine
SMILESCNc1cnc2nc(-c3nn(COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2c1
InChIInChI=1S/C22H32N6OSi/c1-22-10-14(22)8-16-18(11-22)28(13-29-6-7-30(3,4)5)27-19(16)21-25-17-9-15(23-2)12-24-20(17)26-21/h9,12,14,23H,6-8,10-11,13H2,1-5H3,(H,24,25,26)/t14-,22-/m1/s1
InChIKeyWMBXAYLWUUQKSH-JLCFBVMHSA-N
XLogP4.30
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine?
The IUPAC name of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine (CID 164532385) is 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine.
What is the SMILES notation for 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine?
The canonical SMILES for 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine is CNc1cnc2nc(-c3nn(COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2c1.
What is the InChIKey of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine?
The InChIKey is WMBXAYLWUUQKSH-JLCFBVMHSA-N. The full InChI is InChI=1S/C22H32N6OSi/c1-22-10-14(22)8-16-18(11-22)28(13-29-6-7-30(3,4)5)27-19(16)21-25-17-9-15(23-2)12-24-20(17)26-21/h9,12,14,23H,6-8,10-11,13H2,1-5H3,(H,24,25,26)/t14-,22-/m1/s1.
What are the key properties of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine?
2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine has a molecular weight of 424.63 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-N-methyl-1H-imidazo[4,5-b]pyridin-6-amine is sourced from PubChem (CID 164532385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).