[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone

C22H21ClF5N5O2 — CID 155687849

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone (PubChem CID 155687849) has the molecular formula C22H21ClF5N5O2 and a molecular weight of 517.89 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]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-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]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone
• PubChem CID: 155687849
• Molecular Formula: C22H21ClF5N5O2
• Molecular Weight: 517.89 g/mol
• Exact Mass: 517.13
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone
• SMILES: Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C24OCCCC2C4(F)F)CC3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H21ClF5N5O2/c23-19-31-15-3-4-33(18(34)20-16(21(20,24)25)2-1-5-35-20)10-14(15)17(32-19)30-9-11-6-12(22(26,27)28)8-13(29)7-11/h6-8,16H,1-5,9-10,29H2,(H,30,31,32)
• InChIKey: UCRGFCDGXVGVCP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.89
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]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-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]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone (CID 155687849) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-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]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-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]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C24OCCCC2C4(F)F)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]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone?

The InChIKey is UCRGFCDGXVGVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF5N5O2/c23-19-31-15-3-4-33(18(34)20-16(21(20,24)25)2-1-5-35-20)10-14(15)17(32-19)30-9-11-6-12(22(26,27)28)8-13(29)7-11/h6-8,16H,1-5,9-10,29H2,(H,30,31,32).

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]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone has a molecular weight of 517.89 g/mol, XLogP of 4.04, 4 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]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone is sourced from PubChem (CID 155687849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).