4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

C17H15F3N6O — CID 123244142

IUPAC4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCNCC(Nc1ncnc2c(C(N)=O)ccnc12)c1cc(F)c(F)cc1F
InChIInChI=1S/C17H15F3N6O/c1-22-6-13(9-4-11(19)12(20)5-10(9)18)26-17-15-14(24-7-25-17)8(16(21)27)2-3-23-15/h2-5,7,13,22H,6H2,1H3,(H2,21,27)(H,24,25,26)
InChIKeyKNHGAKWDTPNWIC-UHFFFAOYSA-N
MW376.34 g/mol
LogP1.91
Rot. Bonds6

About 4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 123244142) has the molecular formula C17H15F3N6O and a molecular weight of 376.34 g/mol. Its IUPAC name is 4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID123244142
Molecular FormulaC17H15F3N6O
Molecular Weight376.34 g/mol
Exact Mass376.13
IUPAC Name4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCNCC(Nc1ncnc2c(C(N)=O)ccnc12)c1cc(F)c(F)cc1F
InChIInChI=1S/C17H15F3N6O/c1-22-6-13(9-4-11(19)12(20)5-10(9)18)26-17-15-14(24-7-25-17)8(16(21)27)2-3-23-15/h2-5,7,13,22H,6H2,1H3,(H2,21,27)(H,24,25,26)
InChIKeyKNHGAKWDTPNWIC-UHFFFAOYSA-N
XLogP1.91
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 123244142) is 4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is CNCC(Nc1ncnc2c(C(N)=O)ccnc12)c1cc(F)c(F)cc1F.
What is the InChIKey of 4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is KNHGAKWDTPNWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O/c1-22-6-13(9-4-11(19)12(20)5-10(9)18)26-17-15-14(24-7-25-17)8(16(21)27)2-3-23-15/h2-5,7,13,22H,6H2,1H3,(H2,21,27)(H,24,25,26).
What are the key properties of 4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 376.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methylamino)-1-(2,4,5-trifluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 123244142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).