2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane

C27H40N6O2Si — CID 90398222

IUPAC2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane
SMILESC[C@@H]1CN(c2cc(-c3c4cc(OC5(C)CC5)ccc4nn3COCC[Si](C)(C)C)ncn2)C[C@H](C)N1
InChIInChI=1S/C27H40N6O2Si/c1-19-15-32(16-20(2)30-19)25-14-24(28-17-29-25)26-22-13-21(35-27(3)9-10-27)7-8-23(22)31-33(26)18-34-11-12-36(4,5)6/h7-8,13-14,17,19-20,30H,9-12,15-16,18H2,1-6H3/t19-,20+
InChIKeyZWYBLWVLYAEUNU-BGYRXZFFSA-N
MW508.74 g/mol
LogP4.92
Rot. Bonds9

About 2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane

2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane (PubChem CID 90398222) has the molecular formula C27H40N6O2Si and a molecular weight of 508.74 g/mol. Its IUPAC name is 2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane
PubChem CID90398222
Molecular FormulaC27H40N6O2Si
Molecular Weight508.74 g/mol
Exact Mass508.30
IUPAC Name2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane
SMILESC[C@@H]1CN(c2cc(-c3c4cc(OC5(C)CC5)ccc4nn3COCC[Si](C)(C)C)ncn2)C[C@H](C)N1
InChIInChI=1S/C27H40N6O2Si/c1-19-15-32(16-20(2)30-19)25-14-24(28-17-29-25)26-22-13-21(35-27(3)9-10-27)7-8-23(22)31-33(26)18-34-11-12-36(4,5)6/h7-8,13-14,17,19-20,30H,9-12,15-16,18H2,1-6H3/t19-,20+
InChIKeyZWYBLWVLYAEUNU-BGYRXZFFSA-N
XLogP4.92
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.74
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane (CID 90398222) is 2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane is C[C@@H]1CN(c2cc(-c3c4cc(OC5(C)CC5)ccc4nn3COCC[Si](C)(C)C)ncn2)C[C@H](C)N1.
What is the InChIKey of 2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is ZWYBLWVLYAEUNU-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H40N6O2Si/c1-19-15-32(16-20(2)30-19)25-14-24(28-17-29-25)26-22-13-21(35-27(3)9-10-27)7-8-23(22)31-33(26)18-34-11-12-36(4,5)6/h7-8,13-14,17,19-20,30H,9-12,15-16,18H2,1-6H3/t19-,20+.
What are the key properties of 2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane?
2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 508.74 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 90398222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).