4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole

C21H22FN5O2S — CID 139461657

IUPAC4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole
SMILESCC1c2cnc(-c3cscn3)nc2CCN1c1cc(F)nc(OCC2CCOC2)c1
InChIInChI=1S/C21H22FN5O2S/c1-13-16-8-23-21(18-11-30-12-24-18)25-17(16)2-4-27(13)15-6-19(22)26-20(7-15)29-10-14-3-5-28-9-14/h6-8,11-14H,2-5,9-10H2,1H3
InChIKeyPAIJHFLISDVTPQ-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.67
Rot. Bonds5

About 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole

4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole (PubChem CID 139461657) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole
PubChem CID139461657
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole
SMILESCC1c2cnc(-c3cscn3)nc2CCN1c1cc(F)nc(OCC2CCOC2)c1
InChIInChI=1S/C21H22FN5O2S/c1-13-16-8-23-21(18-11-30-12-24-18)25-17(16)2-4-27(13)15-6-19(22)26-20(7-15)29-10-14-3-5-28-9-14/h6-8,11-14H,2-5,9-10H2,1H3
InChIKeyPAIJHFLISDVTPQ-UHFFFAOYSA-N
XLogP3.67
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
The IUPAC name of 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole (CID 139461657) is 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
The canonical SMILES for 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole is CC1c2cnc(-c3cscn3)nc2CCN1c1cc(F)nc(OCC2CCOC2)c1.
What is the InChIKey of 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
The InChIKey is PAIJHFLISDVTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-13-16-8-23-21(18-11-30-12-24-18)25-17(16)2-4-27(13)15-6-19(22)26-20(7-15)29-10-14-3-5-28-9-14/h6-8,11-14H,2-5,9-10H2,1H3.
What are the key properties of 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole has a molecular weight of 427.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-fluoro-6-(oxolan-3-ylmethoxy)-4-pyridinyl]-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 139461657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).