2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C25H23F2N7 — CID 146490889

About 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 146490889) has the molecular formula C25H23F2N7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 146490889
• Molecular Formula: C25H23F2N7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.20
• IUPAC Name: 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: C=C(Cc1nc2c(-c3ccnc(NC)c3)c(-c3ccc(F)cc3)nc(N)n2n1)/C(F)=C\C=C/C
• InChI: InChI=1S/C25H23F2N7/c1-4-5-6-19(27)15(2)13-21-31-24-22(17-11-12-30-20(14-17)29-3)23(32-25(28)34(24)33-21)16-7-9-18(26)10-8-16/h4-12,14H,2,13H2,1,3H3,(H2,28,32)(H,29,30)/b5-4-,19-6+
• InChIKey: QTDZZNXWZWCNQP-KYCOTQASSA-N
• XLogP: 5.14
• TPSA: 94.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 146490889) is 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

What is the SMILES notation for 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The canonical SMILES for 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is C=C(Cc1nc2c(-c3ccnc(NC)c3)c(-c3ccc(F)cc3)nc(N)n2n1)/C(F)=C\C=C/C.

What is the InChIKey of 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The InChIKey is QTDZZNXWZWCNQP-KYCOTQASSA-N. The full InChI is InChI=1S/C25H23F2N7/c1-4-5-6-19(27)15(2)13-21-31-24-22(17-11-12-30-20(14-17)29-3)23(32-25(28)34(24)33-21)16-7-9-18(26)10-8-16/h4-12,14H,2,13H2,1,3H3,(H2,28,32)(H,29,30)/b5-4-,19-6+.

What are the key properties of 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 459.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,5Z)-3-fluoro-2-methylidenehepta-3,5-dienyl]-7-(4-fluorophenyl)-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 146490889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).