4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C25H38ClFN4O3Si — CID 171748500

About 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 171748500) has the molecular formula C25H38ClFN4O3Si and a molecular weight of 525.14 g/mol. Its IUPAC name is 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 171748500
• Molecular Formula: C25H38ClFN4O3Si
• Molecular Weight: 525.14 g/mol
• Exact Mass: 524.24
• IUPAC Name: 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: CC1(O)COCCN(c2nc(CCC3(CO[Si](C)(C)C(C)(C)C)CC3)nc3c(F)c(Cl)ncc23)C1
• InChI: InChI=1S/C25H38ClFN4O3Si/c1-23(2,3)35(5,6)34-16-25(9-10-25)8-7-18-29-20-17(13-28-21(26)19(20)27)22(30-18)31-11-12-33-15-24(4,32)14-31/h13,32H,7-12,14-16H2,1-6H3
• InChIKey: QTDOVAVUIYSGGR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.14
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 171748500) is 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is CC1(O)COCCN(c2nc(CCC3(CO[Si](C)(C)C(C)(C)C)CC3)nc3c(F)c(Cl)ncc23)C1.

What is the InChIKey of 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is QTDOVAVUIYSGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClFN4O3Si/c1-23(2,3)35(5,6)34-16-25(9-10-25)8-7-18-29-20-17(13-28-21(26)19(20)27)22(30-18)31-11-12-33-15-24(4,32)14-31/h13,32H,7-12,14-16H2,1-6H3.

What are the key properties of 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 525.14 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 171748500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).