4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine

C14H13Cl2FN4 — CID 168999507

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3CC4CCC(C4)C3)nc(Cl)nc12
InChIInChI=1S/C14H13Cl2FN4/c15-12-10(17)11-9(4-18-12)13(20-14(16)19-11)21-5-7-1-2-8(3-7)6-21/h4,7-8H,1-3,5-6H2
InChIKeyJMMFQWWKVDAYGK-UHFFFAOYSA-N
MW327.19 g/mol
LogP3.71
Rot. Bonds1

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 168999507) has the molecular formula C14H13Cl2FN4 and a molecular weight of 327.19 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID168999507
Molecular FormulaC14H13Cl2FN4
Molecular Weight327.19 g/mol
Exact Mass326.05
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3CC4CCC(C4)C3)nc(Cl)nc12
InChIInChI=1S/C14H13Cl2FN4/c15-12-10(17)11-9(4-18-12)13(20-14(16)19-11)21-5-7-1-2-8(3-7)6-21/h4,7-8H,1-3,5-6H2
InChIKeyJMMFQWWKVDAYGK-UHFFFAOYSA-N
XLogP3.71
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine (CID 168999507) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine is Fc1c(Cl)ncc2c(N3CC4CCC(C4)C3)nc(Cl)nc12.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is JMMFQWWKVDAYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN4/c15-12-10(17)11-9(4-18-12)13(20-14(16)19-11)21-5-7-1-2-8(3-7)6-21/h4,7-8H,1-3,5-6H2.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 327.19 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 168999507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).