7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile

C14H13ClFN5O — CID 164534675

IUPAC7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile
SMILESC[C@@]1(O)CCCN(c2nc(C#N)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C14H13ClFN5O/c1-14(22)3-2-4-21(7-14)13-8-6-18-12(15)10(16)11(8)19-9(5-17)20-13/h6,22H,2-4,7H2,1H3/t14-/m1/s1
InChIKeyVEPMMCZWDGLBAR-CQSZACIVSA-N
MW321.74 g/mol
LogP2.04
Rot. Bonds1

About 7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile

7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile (PubChem CID 164534675) has the molecular formula C14H13ClFN5O and a molecular weight of 321.74 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile
PubChem CID164534675
Molecular FormulaC14H13ClFN5O
Molecular Weight321.74 g/mol
Exact Mass321.08
IUPAC Name7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile
SMILESC[C@@]1(O)CCCN(c2nc(C#N)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C14H13ClFN5O/c1-14(22)3-2-4-21(7-14)13-8-6-18-12(15)10(16)11(8)19-9(5-17)20-13/h6,22H,2-4,7H2,1H3/t14-/m1/s1
InChIKeyVEPMMCZWDGLBAR-CQSZACIVSA-N
XLogP2.04
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile (CID 164534675) is 7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile is C[C@@]1(O)CCCN(c2nc(C#N)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of 7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile?
The InChIKey is VEPMMCZWDGLBAR-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13ClFN5O/c1-14(22)3-2-4-21(7-14)13-8-6-18-12(15)10(16)11(8)19-9(5-17)20-13/h6,22H,2-4,7H2,1H3/t14-/m1/s1.
What are the key properties of 7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile?
7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile has a molecular weight of 321.74 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 164534675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).