N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C22H22BrF3N6 — CID 175179861

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 175179861) has the molecular formula C22H22BrF3N6 and a molecular weight of 507.36 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 175179861
• Molecular Formula: C22H22BrF3N6
• Molecular Weight: 507.36 g/mol
• Exact Mass: 506.10
• IUPAC Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
• SMILES: Cc1nc2c(c(NC(C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(c1ccc(Br)cn1)CC2
• InChI: InChI=1S/C22H22BrF3N6/c1-12(14-7-15(22(24,25)26)9-17(27)8-14)29-21-18-11-32(20-4-3-16(23)10-28-20)6-5-19(18)30-13(2)31-21/h3-4,7-10,12H,5-6,11,27H2,1-2H3,(H,29,30,31)
• InChIKey: HITKFJCUEGBWEP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 79.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.36
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 175179861) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is Cc1nc2c(c(NC(C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(c1ccc(Br)cn1)CC2.

What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is HITKFJCUEGBWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N6/c1-12(14-7-15(22(24,25)26)9-17(27)8-14)29-21-18-11-32(20-4-3-16(23)10-28-20)6-5-19(18)30-13(2)31-21/h3-4,7-10,12H,5-6,11,27H2,1-2H3,(H,29,30,31).

What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 507.36 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 175179861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).