[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone

C22H23ClF3N5O3 — CID 155687376

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone (PubChem CID 155687376) has the molecular formula C22H23ClF3N5O3 and a molecular weight of 497.91 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]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)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]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone
• PubChem CID: 155687376
• Molecular Formula: C22H23ClF3N5O3
• Molecular Weight: 497.91 g/mol
• Exact Mass: 497.14
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone
• SMILES: Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C24COC(CCO2)C4)CC3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H23ClF3N5O3/c23-20-29-17-1-3-31(19(32)21-8-15(33-11-21)2-4-34-21)10-16(17)18(30-20)28-9-12-5-13(22(24,25)26)7-14(27)6-12/h5-7,15H,1-4,8-11,27H2,(H,28,29,30)
• InChIKey: RZQYSMRKLOODRZ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.91
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)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]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone (CID 155687376) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)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]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)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]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C24COC(CCO2)C4)CC3)cc(C(F)(F)F)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]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone?

The InChIKey is RZQYSMRKLOODRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O3/c23-20-29-17-1-3-31(19(32)21-8-15(33-11-21)2-4-34-21)10-16(17)18(30-20)28-9-12-5-13(22(24,25)26)7-14(27)6-12/h5-7,15H,1-4,8-11,27H2,(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]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone has a molecular weight of 497.91 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-(2,6-dioxabicyclo[3.2.1]octan-1-yl)methanone is sourced from PubChem (CID 155687376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).