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

C17H19Cl2F2N5O2 — CID 155211089

IUPACtert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC1CF
InChIInChI=1S/C17H19Cl2F2N5O2/c1-17(2,3)28-16(27)26-5-4-25(8-9(26)6-20)14-10-7-22-13(18)11(21)12(10)23-15(19)24-14/h7,9H,4-6,8H2,1-3H3
InChIKeyVAMNIOVAALLAMM-UHFFFAOYSA-N
MW434.27 g/mol
LogP3.87
Rot. Bonds2

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

tert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate (PubChem CID 155211089) has the molecular formula C17H19Cl2F2N5O2 and a molecular weight of 434.27 g/mol. Its IUPAC name is tert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate
PubChem CID155211089
Molecular FormulaC17H19Cl2F2N5O2
Molecular Weight434.27 g/mol
Exact Mass433.09
IUPAC Nametert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC1CF
InChIInChI=1S/C17H19Cl2F2N5O2/c1-17(2,3)28-16(27)26-5-4-25(8-9(26)6-20)14-10-7-22-13(18)11(21)12(10)23-15(19)24-14/h7,9H,4-6,8H2,1-3H3
InChIKeyVAMNIOVAALLAMM-UHFFFAOYSA-N
XLogP3.87
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.87
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 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate (CID 155211089) is tert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC1CF.
What is the InChIKey of tert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate?
The InChIKey is VAMNIOVAALLAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2F2N5O2/c1-17(2,3)28-16(27)26-5-4-25(8-9(26)6-20)14-10-7-22-13(18)11(21)12(10)23-15(19)24-14/h7,9H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(fluoromethyl)piperazine-1-carboxylate has a molecular weight of 434.27 g/mol, XLogP of 3.87, 2 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)-2-(fluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155211089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).