tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate

C18H23ClFN5O2 — CID 154644154

IUPACtert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ncnc3c(F)c(Cl)ncc23)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23ClFN5O2/c1-10-7-24(8-11(2)25(10)17(26)27-18(3,4)5)16-12-6-21-15(19)13(20)14(12)22-9-23-16/h6,9-11H,7-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyPBXSIJLJXLSFFQ-QWRGUYRKSA-N
MW395.87 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 154644154) has the molecular formula C18H23ClFN5O2 and a molecular weight of 395.87 g/mol. Its IUPAC name is tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID154644154
Molecular FormulaC18H23ClFN5O2
Molecular Weight395.87 g/mol
Exact Mass395.15
IUPAC Nametert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ncnc3c(F)c(Cl)ncc23)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23ClFN5O2/c1-10-7-24(8-11(2)25(10)17(26)27-18(3,4)5)16-12-6-21-15(19)13(20)14(12)22-9-23-16/h6,9-11H,7-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyPBXSIJLJXLSFFQ-QWRGUYRKSA-N
XLogP3.65
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate (CID 154644154) is tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate is C[C@H]1CN(c2ncnc3c(F)c(Cl)ncc23)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is PBXSIJLJXLSFFQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H23ClFN5O2/c1-10-7-24(8-11(2)25(10)17(26)27-18(3,4)5)16-12-6-21-15(19)13(20)14(12)22-9-23-16/h6,9-11H,7-8H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 395.87 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 154644154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).