1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine

C17H20Cl2F3N5 — CID 174143355

IUPAC1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine
SMILESCC(C)(C)CNC1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC(F)(F)C1
InChIInChI=1S/C17H20Cl2F3N5/c1-16(2,3)7-24-9-4-17(21,22)8-27(6-9)14-10-5-23-13(18)11(20)12(10)25-15(19)26-14/h5,9,24H,4,6-8H2,1-3H3
InChIKeyKWCLBDUEKRFIBB-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.32
Rot. Bonds3

About 1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine

1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine (PubChem CID 174143355) has the molecular formula C17H20Cl2F3N5 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine.

Molecular Properties

Compound Name1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine
PubChem CID174143355
Molecular FormulaC17H20Cl2F3N5
Molecular Weight422.28 g/mol
Exact Mass421.10
IUPAC Name1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine
SMILESCC(C)(C)CNC1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC(F)(F)C1
InChIInChI=1S/C17H20Cl2F3N5/c1-16(2,3)7-24-9-4-17(21,22)8-27(6-9)14-10-5-23-13(18)11(20)12(10)25-15(19)26-14/h5,9,24H,4,6-8H2,1-3H3
InChIKeyKWCLBDUEKRFIBB-UHFFFAOYSA-N
XLogP4.32
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine?
The IUPAC name of 1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine (CID 174143355) is 1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine.
What is the SMILES notation for 1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine?
The canonical SMILES for 1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine is CC(C)(C)CNC1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CC(F)(F)C1.
What is the InChIKey of 1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine?
The InChIKey is KWCLBDUEKRFIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2F3N5/c1-16(2,3)7-24-9-4-17(21,22)8-27(6-9)14-10-5-23-13(18)11(20)12(10)25-15(19)26-14/h5,9,24H,4,6-8H2,1-3H3.
What are the key properties of 1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine?
1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine has a molecular weight of 422.28 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine is sourced from PubChem (CID 174143355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).