[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone

C22H25ClF3N5O2 — CID 155687142

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone (PubChem CID 155687142) has the molecular formula C22H25ClF3N5O2 and a molecular weight of 483.92 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone.

Molecular Properties

• Compound Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone
• PubChem CID: 155687142
• Molecular Formula: C22H25ClF3N5O2
• Molecular Weight: 483.92 g/mol
• Exact Mass: 483.16
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone
• SMILES: COCC1(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CCC1
• InChI: InChI=1S/C22H25ClF3N5O2/c1-33-12-21(4-2-5-21)19(32)31-6-3-17-16(11-31)18(30-20(23)29-17)28-10-13-7-14(22(24,25)26)9-15(27)8-13/h7-9H,2-6,10-12,27H2,1H3,(H,28,29,30)
• InChIKey: YRRVHSWKASBHTQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.92
LogP ≤ 5	4.04
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 [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone?

The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone (CID 155687142) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone.

What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone?

The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone is COCC1(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CCC1.

What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone?

The InChIKey is YRRVHSWKASBHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2/c1-33-12-21(4-2-5-21)19(32)31-6-3-17-16(11-31)18(30-20(23)29-17)28-10-13-7-14(22(24,25)26)9-15(27)8-13/h7-9H,2-6,10-12,27H2,1H3,(H,28,29,30).

What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone has a molecular weight of 483.92 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone is sourced from PubChem (CID 155687142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).