6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one

C16H16ClFN4O2 — CID 167468683

IUPAC6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one
SMILESCOc1nc(N2CCCC3(CC(=O)C3)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C16H16ClFN4O2/c1-24-15-20-12-10(7-19-13(17)11(12)18)14(21-15)22-4-2-3-16(8-22)5-9(23)6-16/h7H,2-6,8H2,1H3
InChIKeyKKPUVRMPKQURKG-UHFFFAOYSA-N
MW350.78 g/mol
LogP2.78
Rot. Bonds2

About 6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one

6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one (PubChem CID 167468683) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is 6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one
PubChem CID167468683
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Name6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one
SMILESCOc1nc(N2CCCC3(CC(=O)C3)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C16H16ClFN4O2/c1-24-15-20-12-10(7-19-13(17)11(12)18)14(21-15)22-4-2-3-16(8-22)5-9(23)6-16/h7H,2-6,8H2,1H3
InChIKeyKKPUVRMPKQURKG-UHFFFAOYSA-N
XLogP2.78
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one
CID 164535393
7-chloro-8-fluoro-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 164535217
1-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164535261
6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
CID 171613320
tert-butyl-[[6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-yl]oxy]-dimethylsilane
CID 177330037
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
7-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one
CID 164534445
1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175603067
2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane
CID 170320347
7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 170956434
4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 176594058
4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 175889260

Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one?
The IUPAC name of 6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one (CID 167468683) is 6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one.
What is the SMILES notation for 6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one?
The canonical SMILES for 6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one is COc1nc(N2CCCC3(CC(=O)C3)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one?
The InChIKey is KKPUVRMPKQURKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c1-24-15-20-12-10(7-19-13(17)11(12)18)14(21-15)22-4-2-3-16(8-22)5-9(23)6-16/h7H,2-6,8H2,1H3.
What are the key properties of 6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one?
6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one has a molecular weight of 350.78 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one is sourced from PubChem (CID 167468683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).