N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

C29H33F3N6O2 — CID 22030013

About N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 22030013) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 22030013
• Molecular Formula: C29H33F3N6O2
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.26
• IUPAC Name: N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: COCCNCCCOc1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)ccc1C(C)(C)C
• InChI: InChI=1S/C29H33F3N6O2/c1-28(2,3)21-9-8-20(16-24(21)40-13-6-10-33-12-14-39-4)38-27-26-23(36-18-37-27)15-19(17-35-26)25-22(29(30,31)32)7-5-11-34-25/h5,7-9,11,15-18,33H,6,10,12-14H2,1-4H3,(H,36,37,38)
• InChIKey: SBJZRYOYPCQVBO-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 94.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 22030013) is N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is COCCNCCCOc1cc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)ccc1C(C)(C)C.

What is the InChIKey of N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

The InChIKey is SBJZRYOYPCQVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-28(2,3)21-9-8-20(16-24(21)40-13-6-10-33-12-14-39-4)38-27-26-23(36-18-37-27)15-19(17-35-26)25-22(29(30,31)32)7-5-11-34-25/h5,7-9,11,15-18,33H,6,10,12-14H2,1-4H3,(H,36,37,38).

What are the key properties of N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?

N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 554.62 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-tert-butyl-3-[3-(2-methoxyethylamino)propoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 22030013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).