2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H18ClFN8O2 — CID 122462517

IUPAC2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1CN(c2nc(N)nc3c2C(=O)CN3)[C@@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H18ClFN8O2/c1-10-9-30(19-15-14(33)8-26-18(15)27-22(25)28-19)16(10)20-29-31-6-5-13(23)17(31)21(34)32(20)12-4-2-3-11(24)7-12/h2-7,10,16H,8-9H2,1H3,(H3,25,26,27,28)/t10-,16-/m0/s1
InChIKeyYDLHTMVVHCINSK-QFYYESIMSA-N
MW480.89 g/mol
LogP2.46
Rot. Bonds3

About 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 122462517) has the molecular formula C22H18ClFN8O2 and a molecular weight of 480.89 g/mol. Its IUPAC name is 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID122462517
Molecular FormulaC22H18ClFN8O2
Molecular Weight480.89 g/mol
Exact Mass480.12
IUPAC Name2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1CN(c2nc(N)nc3c2C(=O)CN3)[C@@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H18ClFN8O2/c1-10-9-30(19-15-14(33)8-26-18(15)27-22(25)28-19)16(10)20-29-31-6-5-13(23)17(31)21(34)32(20)12-4-2-3-11(24)7-12/h2-7,10,16H,8-9H2,1H3,(H3,25,26,27,28)/t10-,16-/m0/s1
InChIKeyYDLHTMVVHCINSK-QFYYESIMSA-N
XLogP2.46
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.89
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one
CID 118478018
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-[(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-[(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
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-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122442142
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-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158413953
2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158834221
2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane
CID 158860050
5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 134433516
2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 72949385

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 122462517) is 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H]1CN(c2nc(N)nc3c2C(=O)CN3)[C@@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YDLHTMVVHCINSK-QFYYESIMSA-N. The full InChI is InChI=1S/C22H18ClFN8O2/c1-10-9-30(19-15-14(33)8-26-18(15)27-22(25)28-19)16(10)20-29-31-6-5-13(23)17(31)21(34)32(20)12-4-2-3-11(24)7-12/h2-7,10,16H,8-9H2,1H3,(H3,25,26,27,28)/t10-,16-/m0/s1.
What are the key properties of 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 480.89 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122462517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).