2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H24ClF3N8O2S — CID 145128551

IUPAC2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nn2ccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.Nc1nc2c(c(N3CCC(S)C3)n1)C(=O)NCC2
InChIInChI=1S/C14H9ClF3N3O.C11H15N5OS/c1-8-19-20-6-5-11(15)12(20)13(22)21(8)10-4-2-3-9(7-10)14(16,17)18;12-11-14-7-1-3-13-10(17)8(7)9(15-11)16-4-2-6(18)5-16/h2-7H,1H3;6,18H,1-5H2,(H,13,17)(H2,12,14,15)
InChIKeyVFINKOMWRKHDNI-UHFFFAOYSA-N
MW593.04 g/mol
LogP3.32
Rot. Bonds2

About 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 145128551) has the molecular formula C25H24ClF3N8O2S and a molecular weight of 593.04 g/mol. Its IUPAC name is 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID145128551
Molecular FormulaC25H24ClF3N8O2S
Molecular Weight593.04 g/mol
Exact Mass592.14
IUPAC Name2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nn2ccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.Nc1nc2c(c(N3CCC(S)C3)n1)C(=O)NCC2
InChIInChI=1S/C14H9ClF3N3O.C11H15N5OS/c1-8-19-20-6-5-11(15)12(20)13(22)21(8)10-4-2-3-9(7-10)14(16,17)18;12-11-14-7-1-3-13-10(17)8(7)9(15-11)16-4-2-6(18)5-16/h2-7H,1H3;6,18H,1-5H2,(H,13,17)(H2,12,14,15)
InChIKeyVFINKOMWRKHDNI-UHFFFAOYSA-N
XLogP3.32
TPSA123.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.04
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-[(2S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462307
2-amino-4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane
CID 158424036
2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462505
2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane
CID 159343157
2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118446074
2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 161011337
5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 134433516
2-[(2S)-1-(2-amino-5-chloropyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 162159225
3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline
CID 142522162
2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 152933290
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
CID 90064372

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 145128551) is 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.Nc1nc2c(c(N3CCC(S)C3)n1)C(=O)NCC2.
What is the InChIKey of 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is VFINKOMWRKHDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O.C11H15N5OS/c1-8-19-20-6-5-11(15)12(20)13(22)21(8)10-4-2-3-9(7-10)14(16,17)18;12-11-14-7-1-3-13-10(17)8(7)9(15-11)16-4-2-6(18)5-16/h2-7H,1H3;6,18H,1-5H2,(H,13,17)(H2,12,14,15).
What are the key properties of 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 593.04 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-sulfanylpyrrolidin-1-yl)-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one;5-chloro-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 145128551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).