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

C18H19Cl2FN6O2 — CID 154644142

IUPACtert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C18H19Cl2FN6O2/c1-18(2,3)29-17(28)27-7-6-26(9-10(27)4-5-22)15-11-8-23-14(19)12(21)13(11)24-16(20)25-15/h8,10H,4,6-7,9H2,1-3H3/t10-/m0/s1
InChIKeyVKDUETOOUQGQLR-JTQLQIEISA-N
MW441.29 g/mol
LogP3.81
Rot. Bonds2

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

tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 154644142) has the molecular formula C18H19Cl2FN6O2 and a molecular weight of 441.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID154644142
Molecular FormulaC18H19Cl2FN6O2
Molecular Weight441.29 g/mol
Exact Mass440.09
IUPAC Nametert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C18H19Cl2FN6O2/c1-18(2,3)29-17(28)27-7-6-26(9-10(27)4-5-22)15-11-8-23-14(19)12(21)13(11)24-16(20)25-15/h8,10H,4,6-7,9H2,1-3H3/t10-/m0/s1
InChIKeyVKDUETOOUQGQLR-JTQLQIEISA-N
XLogP3.81
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.81
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 (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 154644142) is tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C[C@@H]1CC#N.
What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is VKDUETOOUQGQLR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19Cl2FN6O2/c1-18(2,3)29-17(28)27-7-6-26(9-10(27)4-5-22)15-11-8-23-14(19)12(21)13(11)24-16(20)25-15/h8,10H,4,6-7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 441.29 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 154644142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).