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

C22H25ClF3N5O2 — CID 155687922

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

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxycyclopentyl)methanone (PubChem CID 155687922) 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]-(3-methoxycyclopentyl)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]-(3-methoxycyclopentyl)methanone
• PubChem CID: 155687922
• 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]-(3-methoxycyclopentyl)methanone
• SMILES: COC1CCC(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)C1
• InChI: InChI=1S/C22H25ClF3N5O2/c1-33-16-3-2-13(8-16)20(32)31-5-4-18-17(11-31)19(30-21(23)29-18)28-10-12-6-14(22(24,25)26)9-15(27)7-12/h6-7,9,13,16H,2-5,8,10-11,27H2,1H3,(H,28,29,30)
• InChIKey: SGUZBUYTOKJQDR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• 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]-(3-methoxycyclopentyl)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]-(3-methoxycyclopentyl)methanone (CID 155687922) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxycyclopentyl)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]-(3-methoxycyclopentyl)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]-(3-methoxycyclopentyl)methanone is COC1CCC(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)C1.

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]-(3-methoxycyclopentyl)methanone?

The InChIKey is SGUZBUYTOKJQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2/c1-33-16-3-2-13(8-16)20(32)31-5-4-18-17(11-31)19(30-21(23)29-18)28-10-12-6-14(22(24,25)26)9-15(27)7-12/h6-7,9,13,16H,2-5,8,10-11,27H2,1H3,(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]-(3-methoxycyclopentyl)methanone?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxycyclopentyl)methanone has a molecular weight of 483.92 g/mol, XLogP of 4.04, 5 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]-(3-methoxycyclopentyl)methanone is sourced from PubChem (CID 155687922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).