[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

C13H13Cl2FN4O — CID 171783328

IUPAC[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C13H13Cl2FN4O/c14-11-9(16)10-8(4-17-11)12(19-13(15)18-10)20-3-1-2-7(5-20)6-21/h4,7,21H,1-3,5-6H2/t7-/m0/s1
InChIKeyRLBGFHGEWXNLHY-ZETCQYMHSA-N
MW331.18 g/mol
LogP2.68
Rot. Bonds2

About [(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol (PubChem CID 171783328) has the molecular formula C13H13Cl2FN4O and a molecular weight of 331.18 g/mol. Its IUPAC name is [(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
PubChem CID171783328
Molecular FormulaC13H13Cl2FN4O
Molecular Weight331.18 g/mol
Exact Mass330.05
IUPAC Name[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C13H13Cl2FN4O/c14-11-9(16)10-8(4-17-11)12(19-13(15)18-10)20-3-1-2-7(5-20)6-21/h4,7,21H,1-3,5-6H2/t7-/m0/s1
InChIKeyRLBGFHGEWXNLHY-ZETCQYMHSA-N
XLogP2.68
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.68
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 [(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol (CID 171783328) is [(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol is OC[C@H]1CCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of [(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol?
The InChIKey is RLBGFHGEWXNLHY-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13Cl2FN4O/c14-11-9(16)10-8(4-17-11)12(19-13(15)18-10)20-3-1-2-7(5-20)6-21/h4,7,21H,1-3,5-6H2/t7-/m0/s1.
What are the key properties of [(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol?
[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol has a molecular weight of 331.18 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 171783328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).