(3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol

C13H13Cl2FN4O — CID 164535125

IUPAC(3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol
SMILESC[C@@H]1CC[C@@H](O)CN1c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C13H13Cl2FN4O/c1-6-2-3-7(21)5-20(6)12-8-4-17-11(14)9(16)10(8)18-13(15)19-12/h4,6-7,21H,2-3,5H2,1H3/t6-,7-/m1/s1
InChIKeyQJONQFPMLRPQCP-RNFRBKRXSA-N
MW331.18 g/mol
LogP2.82
Rot. Bonds1

About (3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol

(3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol (PubChem CID 164535125) has the molecular formula C13H13Cl2FN4O and a molecular weight of 331.18 g/mol. Its IUPAC name is (3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol
PubChem CID164535125
Molecular FormulaC13H13Cl2FN4O
Molecular Weight331.18 g/mol
Exact Mass330.05
IUPAC Name(3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol
SMILESC[C@@H]1CC[C@@H](O)CN1c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C13H13Cl2FN4O/c1-6-2-3-7(21)5-20(6)12-8-4-17-11(14)9(16)10(8)18-13(15)19-12/h4,6-7,21H,2-3,5H2,1H3/t6-,7-/m1/s1
InChIKeyQJONQFPMLRPQCP-RNFRBKRXSA-N
XLogP2.82
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.82
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 (3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol?
The IUPAC name of (3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol (CID 164535125) is (3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol.
What is the SMILES notation for (3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol?
The canonical SMILES for (3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol is C[C@@H]1CC[C@@H](O)CN1c1nc(Cl)nc2c(F)c(Cl)ncc12.
What is the InChIKey of (3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol?
The InChIKey is QJONQFPMLRPQCP-RNFRBKRXSA-N. The full InChI is InChI=1S/C13H13Cl2FN4O/c1-6-2-3-7(21)5-20(6)12-8-4-17-11(14)9(16)10(8)18-13(15)19-12/h4,6-7,21H,2-3,5H2,1H3/t6-,7-/m1/s1.
What are the key properties of (3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol?
(3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol has a molecular weight of 331.18 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol is sourced from PubChem (CID 164535125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).