6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C23H20ClF5N6O — CID 90086459

About 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 90086459) has the molecular formula C23H20ClF5N6O and a molecular weight of 526.90 g/mol. Its IUPAC name is 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 90086459
• Molecular Formula: C23H20ClF5N6O
• Molecular Weight: 526.90 g/mol
• Exact Mass: 526.13
• IUPAC Name: 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• SMILES: C[C@H](Nc1c(-c2c(F)cc(OCCCNc3ccccc3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
• InChI: InChI=1S/C23H20ClF5N6O/c1-13(23(27,28)29)33-21-19(20(24)34-22-31-12-32-35(21)22)18-16(25)10-15(11-17(18)26)36-9-5-8-30-14-6-3-2-4-7-14/h2-4,6-7,10-13,30,33H,5,8-9H2,1H3/t13-/m0/s1
• InChIKey: LTYPRMXULAYBMR-ZDUSSCGKSA-N
• XLogP: 5.97
• TPSA: 76.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.90
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 90086459) is 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C[C@H](Nc1c(-c2c(F)cc(OCCCNc3ccccc3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.

What is the InChIKey of 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is LTYPRMXULAYBMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20ClF5N6O/c1-13(23(27,28)29)33-21-19(20(24)34-22-31-12-32-35(21)22)18-16(25)10-15(11-17(18)26)36-9-5-8-30-14-6-3-2-4-7-14/h2-4,6-7,10-13,30,33H,5,8-9H2,1H3/t13-/m0/s1.

What are the key properties of 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 526.90 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3-anilinopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 90086459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).