1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

C16H21ClFN5O2 — CID 164534780

IUPAC1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
SMILESCN(C)CCOc1nc(N2CCCC(O)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C16H21ClFN5O2/c1-22(2)6-7-25-16-20-13-11(8-19-14(17)12(13)18)15(21-16)23-5-3-4-10(24)9-23/h8,10,24H,3-7,9H2,1-2H3
InChIKeyMIDAUCXMTBQCPP-UHFFFAOYSA-N
MW369.83 g/mol
LogP1.72
Rot. Bonds5

About 1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 164534780) has the molecular formula C16H21ClFN5O2 and a molecular weight of 369.83 g/mol. Its IUPAC name is 1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
PubChem CID164534780
Molecular FormulaC16H21ClFN5O2
Molecular Weight369.83 g/mol
Exact Mass369.14
IUPAC Name1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
SMILESCN(C)CCOc1nc(N2CCCC(O)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C16H21ClFN5O2/c1-22(2)6-7-25-16-20-13-11(8-19-14(17)12(13)18)15(21-16)23-5-3-4-10(24)9-23/h8,10,24H,3-7,9H2,1-2H3
InChIKeyMIDAUCXMTBQCPP-UHFFFAOYSA-N
XLogP1.72
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of 1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 164534780) is 1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for 1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for 1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is CN(C)CCOc1nc(N2CCCC(O)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is MIDAUCXMTBQCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN5O2/c1-22(2)6-7-25-16-20-13-11(8-19-14(17)12(13)18)15(21-16)23-5-3-4-10(24)9-23/h8,10,24H,3-7,9H2,1-2H3.
What are the key properties of 1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?
1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 369.83 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 164534780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).