8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene

C25H16F2N8 — CID 145033641

IUPAC8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene
SMILESFc1ccc(-c2nccc3c2CN=C(C2=NC4CN4c4cnc(-c5cncnc5)c(F)c42)N3)cc1
InChIInChI=1S/C25H16F2N8/c26-15-3-1-13(2-4-15)22-16-9-32-25(33-17(16)5-6-30-22)24-20-18(35-11-19(35)34-24)10-31-23(21(20)27)14-7-28-12-29-8-14/h1-8,10,12,19H,9,11H2,(H,32,33)
InChIKeyHLSWOUUJJIGDLD-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.85
Rot. Bonds3

About 8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene

8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene (PubChem CID 145033641) has the molecular formula C25H16F2N8 and a molecular weight of 466.46 g/mol. Its IUPAC name is 8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene.

Molecular Properties

Compound Name8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene
PubChem CID145033641
Molecular FormulaC25H16F2N8
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene
SMILESFc1ccc(-c2nccc3c2CN=C(C2=NC4CN4c4cnc(-c5cncnc5)c(F)c42)N3)cc1
InChIInChI=1S/C25H16F2N8/c26-15-3-1-13(2-4-15)22-16-9-32-25(33-17(16)5-6-30-22)24-20-18(35-11-19(35)34-24)10-31-23(21(20)27)14-7-28-12-29-8-14/h1-8,10,12,19H,9,11H2,(H,32,33)
InChIKeyHLSWOUUJJIGDLD-UHFFFAOYSA-N
XLogP3.85
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene?
The IUPAC name of 8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene (CID 145033641) is 8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene.
What is the SMILES notation for 8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene?
The canonical SMILES for 8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene is Fc1ccc(-c2nccc3c2CN=C(C2=NC4CN4c4cnc(-c5cncnc5)c(F)c42)N3)cc1.
What is the InChIKey of 8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene?
The InChIKey is HLSWOUUJJIGDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N8/c26-15-3-1-13(2-4-15)22-16-9-32-25(33-17(16)5-6-30-22)24-20-18(35-11-19(35)34-24)10-31-23(21(20)27)14-7-28-12-29-8-14/h1-8,10,12,19H,9,11H2,(H,32,33).
What are the key properties of 8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene?
8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene has a molecular weight of 466.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[5-(4-fluorophenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-2-yl]-9-pyrimidin-5-yl-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraene is sourced from PubChem (CID 145033641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).