tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane

C29H31Cl2FN4O2Si — CID 164534493

IUPACtert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31Cl2FN4O2Si/c1-29(2,3)39(21-10-6-4-7-11-21,22-12-8-5-9-13-22)38-19-20-17-36(14-15-37-18-20)27-23-16-33-26(30)24(32)25(23)34-28(31)35-27/h4-13,16,20H,14-15,17-19H2,1-3H3
InChIKeyLZQQBQKJSXKYEY-UHFFFAOYSA-N
MW585.58 g/mol
LogP5.50
Rot. Bonds6

About tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane

tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane (PubChem CID 164534493) has the molecular formula C29H31Cl2FN4O2Si and a molecular weight of 585.58 g/mol. Its IUPAC name is tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane
PubChem CID164534493
Molecular FormulaC29H31Cl2FN4O2Si
Molecular Weight585.58 g/mol
Exact Mass584.16
IUPAC Nametert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31Cl2FN4O2Si/c1-29(2,3)39(21-10-6-4-7-11-21,22-12-8-5-9-13-22)38-19-20-17-36(14-15-37-18-20)27-23-16-33-26(30)24(32)25(23)34-28(31)35-27/h4-13,16,20H,14-15,17-19H2,1-3H3
InChIKeyLZQQBQKJSXKYEY-UHFFFAOYSA-N
XLogP5.50
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane (CID 164534493) is tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane is CC(C)(C)[Si](OCC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane?
The InChIKey is LZQQBQKJSXKYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O2Si/c1-29(2,3)39(21-10-6-4-7-11-21,22-12-8-5-9-13-22)38-19-20-17-36(14-15-37-18-20)27-23-16-33-26(30)24(32)25(23)34-28(31)35-27/h4-13,16,20H,14-15,17-19H2,1-3H3.
What are the key properties of tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane?
tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane has a molecular weight of 585.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 164534493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).