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

C23H25ClF3N5O3 — CID 155688025

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

3-[3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]cyclopentan-1-one (PubChem CID 155688025) has the molecular formula C23H25ClF3N5O3 and a molecular weight of 511.93 g/mol. Its IUPAC name is 3-[3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]cyclopentan-1-one.

Molecular Properties

• Compound Name: 3-[3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]cyclopentan-1-one
• PubChem CID: 155688025
• Molecular Formula: C23H25ClF3N5O3
• Molecular Weight: 511.93 g/mol
• Exact Mass: 511.16
• IUPAC Name: 3-[3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]cyclopentan-1-one
• SMILES: Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)CCOC2CCC(=O)C2)CC3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H25ClF3N5O3/c24-22-30-19-3-5-32(20(34)4-6-35-17-2-1-16(33)10-17)12-18(19)21(31-22)29-11-13-7-14(23(25,26)27)9-15(28)8-13/h7-9,17H,1-6,10-12,28H2,(H,29,30,31)
• InChIKey: JUSSULLZCDPFSQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.93
LogP ≤ 5	3.76
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 3-[3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]cyclopentan-1-one?

The IUPAC name of 3-[3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]cyclopentan-1-one (CID 155688025) is 3-[3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]cyclopentan-1-one.

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

The canonical SMILES for 3-[3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]cyclopentan-1-one is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)CCOC2CCC(=O)C2)CC3)cc(C(F)(F)F)c1.

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

The InChIKey is JUSSULLZCDPFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O3/c24-22-30-19-3-5-32(20(34)4-6-35-17-2-1-16(33)10-17)12-18(19)21(31-22)29-11-13-7-14(23(25,26)27)9-15(28)8-13/h7-9,17H,1-6,10-12,28H2,(H,29,30,31).

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

3-[3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]cyclopentan-1-one has a molecular weight of 511.93 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropoxy]cyclopentan-1-one is sourced from PubChem (CID 155688025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).