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

C23H29ClF3N5O3 — CID 155687071

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

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hydroxyoxan-4-yl)methanone;ethane (PubChem CID 155687071) has the molecular formula C23H29ClF3N5O3 and a molecular weight of 515.96 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-hydroxyoxan-4-yl)methanone;ethane.

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-hydroxyoxan-4-yl)methanone;ethane
• PubChem CID: 155687071
• Molecular Formula: C23H29ClF3N5O3
• Molecular Weight: 515.96 g/mol
• Exact Mass: 515.19
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hydroxyoxan-4-yl)methanone;ethane
• SMILES: CC.Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2(O)CCOCC2)CC3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H23ClF3N5O3.C2H6/c22-19-28-16-1-4-30(18(31)20(32)2-5-33-6-3-20)11-15(16)17(29-19)27-10-12-7-13(21(23,24)25)9-14(26)8-12;1-2/h7-9,32H,1-6,10-11,26H2,(H,27,28,29);1-2H3
• InChIKey: KZCWIPFAYIATGD-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.96
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
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]-(4-hydroxyoxan-4-yl)methanone;ethane?

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-hydroxyoxan-4-yl)methanone;ethane (CID 155687071) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hydroxyoxan-4-yl)methanone;ethane.

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-hydroxyoxan-4-yl)methanone;ethane?

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-hydroxyoxan-4-yl)methanone;ethane is CC.Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2(O)CCOCC2)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]-(4-hydroxyoxan-4-yl)methanone;ethane?

The InChIKey is KZCWIPFAYIATGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O3.C2H6/c22-19-28-16-1-4-30(18(31)20(32)2-5-33-6-3-20)11-15(16)17(29-19)27-10-12-7-13(21(23,24)25)9-14(26)8-12;1-2/h7-9,32H,1-6,10-11,26H2,(H,27,28,29);1-2H3.

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-hydroxyoxan-4-yl)methanone;ethane?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hydroxyoxan-4-yl)methanone;ethane has a molecular weight of 515.96 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 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]-(4-hydroxyoxan-4-yl)methanone;ethane is sourced from PubChem (CID 155687071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).