[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone

C24H27ClF3N5O2 — CID 155686914

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone (PubChem CID 155686914) has the molecular formula C24H27ClF3N5O2 and a molecular weight of 509.96 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]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)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]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone
• PubChem CID: 155686914
• Molecular Formula: C24H27ClF3N5O2
• Molecular Weight: 509.96 g/mol
• Exact Mass: 509.18
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone
• SMILES: COC12CCC(C(=O)N3CCc4nc(Cl)nc(NCc5cc(N)cc(C(F)(F)F)c5)c4C3)(CC1)C2
• InChI: InChI=1S/C24H27ClF3N5O2/c1-35-23-5-3-22(13-23,4-6-23)20(34)33-7-2-18-17(12-33)19(32-21(25)31-18)30-11-14-8-15(24(26,27)28)10-16(29)9-14/h8-10H,2-7,11-13,29H2,1H3,(H,30,31,32)
• InChIKey: XABUNEGWYBKCLB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.96
LogP ≤ 5	4.58
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]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)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]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone (CID 155686914) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)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]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)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]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone is COC12CCC(C(=O)N3CCc4nc(Cl)nc(NCc5cc(N)cc(C(F)(F)F)c5)c4C3)(CC1)C2.

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]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone?

The InChIKey is XABUNEGWYBKCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N5O2/c1-35-23-5-3-22(13-23,4-6-23)20(34)33-7-2-18-17(12-33)19(32-21(25)31-18)30-11-14-8-15(24(26,27)28)10-16(29)9-14/h8-10H,2-7,11-13,29H2,1H3,(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]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone has a molecular weight of 509.96 g/mol, XLogP of 4.58, 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]-(4-methoxy-1-bicyclo[2.2.1]heptanyl)methanone is sourced from PubChem (CID 155686914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).