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

C17H18ClFN6O2 — CID 154644043

IUPACtert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)ncc23)CC1C#N
InChIInChI=1S/C17H18ClFN6O2/c1-17(2,3)27-16(26)25-5-4-24(8-10(25)6-20)15-11-7-21-14(18)12(19)13(11)22-9-23-15/h7,9-10H,4-5,8H2,1-3H3
InChIKeyNPCSIQSZHOAIDE-UHFFFAOYSA-N
MW392.82 g/mol
LogP2.77
Rot. Bonds1

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

tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate (PubChem CID 154644043) has the molecular formula C17H18ClFN6O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate
PubChem CID154644043
Molecular FormulaC17H18ClFN6O2
Molecular Weight392.82 g/mol
Exact Mass392.12
IUPAC Nametert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)ncc23)CC1C#N
InChIInChI=1S/C17H18ClFN6O2/c1-17(2,3)27-16(26)25-5-4-24(8-10(25)6-20)15-11-7-21-14(18)12(19)13(11)22-9-23-15/h7,9-10H,4-5,8H2,1-3H3
InChIKeyNPCSIQSZHOAIDE-UHFFFAOYSA-N
XLogP2.77
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 52.77
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-cyanopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate (CID 154644043) is tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)ncc23)CC1C#N.
What is the InChIKey of tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate?
The InChIKey is NPCSIQSZHOAIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O2/c1-17(2,3)27-16(26)25-5-4-24(8-10(25)6-20)15-11-7-21-14(18)12(19)13(11)22-9-23-15/h7,9-10H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate?
tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate has a molecular weight of 392.82 g/mol, XLogP of 2.77, 1 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-cyanopiperazine-1-carboxylate is sourced from PubChem (CID 154644043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).