3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide

C23H25FN6O2 — CID 121455942

IUPAC3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide
SMILESO=C(NCCCCCO)c1cc(F)cc(N2CCc3nc(-c4ncccn4)ncc3C2)c1
InChIInChI=1S/C23H25FN6O2/c24-18-11-16(23(32)27-6-2-1-3-10-31)12-19(13-18)30-9-5-20-17(15-30)14-28-22(29-20)21-25-7-4-8-26-21/h4,7-8,11-14,31H,1-3,5-6,9-10,15H2,(H,27,32)
InChIKeyBZXVAQJPSDTKDB-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.53
Rot. Bonds8

About 3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide

3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide (PubChem CID 121455942) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide
PubChem CID121455942
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide
SMILESO=C(NCCCCCO)c1cc(F)cc(N2CCc3nc(-c4ncccn4)ncc3C2)c1
InChIInChI=1S/C23H25FN6O2/c24-18-11-16(23(32)27-6-2-1-3-10-31)12-19(13-18)30-9-5-20-17(15-30)14-28-22(29-20)21-25-7-4-8-26-21/h4,7-8,11-14,31H,1-3,5-6,9-10,15H2,(H,27,32)
InChIKeyBZXVAQJPSDTKDB-UHFFFAOYSA-N
XLogP2.53
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide?
The IUPAC name of 3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide (CID 121455942) is 3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide.
What is the SMILES notation for 3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide?
The canonical SMILES for 3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide is O=C(NCCCCCO)c1cc(F)cc(N2CCc3nc(-c4ncccn4)ncc3C2)c1.
What is the InChIKey of 3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide?
The InChIKey is BZXVAQJPSDTKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c24-18-11-16(23(32)27-6-2-1-3-10-31)12-19(13-18)30-9-5-20-17(15-30)14-28-22(29-20)21-25-7-4-8-26-21/h4,7-8,11-14,31H,1-3,5-6,9-10,15H2,(H,27,32).
What are the key properties of 3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide?
3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide has a molecular weight of 436.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-hydroxypentyl)-5-(2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzamide is sourced from PubChem (CID 121455942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).