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

C18H20ClFN6O2 — CID 154644066

IUPACtert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)ncc23)CC1CC#N
InChIInChI=1S/C18H20ClFN6O2/c1-18(2,3)28-17(27)26-7-6-25(9-11(26)4-5-21)16-12-8-22-15(19)13(20)14(12)23-10-24-16/h8,10-11H,4,6-7,9H2,1-3H3
InChIKeyVSXQGWKRHHROKD-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.16
Rot. Bonds2

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

tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 154644066) has the molecular formula C18H20ClFN6O2 and a molecular weight of 406.85 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID154644066
Molecular FormulaC18H20ClFN6O2
Molecular Weight406.85 g/mol
Exact Mass406.13
IUPAC Nametert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)ncc23)CC1CC#N
InChIInChI=1S/C18H20ClFN6O2/c1-18(2,3)28-17(27)26-7-6-25(9-11(26)4-5-21)16-12-8-22-15(19)13(20)14(12)23-10-24-16/h8,10-11H,4,6-7,9H2,1-3H3
InChIKeyVSXQGWKRHHROKD-UHFFFAOYSA-N
XLogP3.16
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate (CID 154644066) is tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)ncc23)CC1CC#N.
What is the InChIKey of tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is VSXQGWKRHHROKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6O2/c1-18(2,3)28-17(27)26-7-6-25(9-11(26)4-5-21)16-12-8-22-15(19)13(20)14(12)23-10-24-16/h8,10-11H,4,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 406.85 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154644066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).