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

C21H17ClN8O2 — CID 122462307

IUPAC2-[(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
SMILESNc1nc2c(c(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)n1)C(=O)NC2
InChIInChI=1S/C21H17ClN8O2/c22-12-6-9-29-16(12)20(32)30(11-4-2-1-3-5-11)17(27-29)14-7-8-28(14)18-15-13(10-24-19(15)31)25-21(23)26-18/h1-6,9,14H,7-8,10H2,(H,24,31)(H2,23,25,26)/t14-/m0/s1
InChIKeySYJWYBFEZLXCFU-AWEZNQCLSA-N
MW448.87 g/mol
LogP1.71
Rot. Bonds3

About 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

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 (PubChem CID 122462307) has the molecular formula C21H17ClN8O2 and a molecular weight of 448.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID122462307
Molecular FormulaC21H17ClN8O2
Molecular Weight448.87 g/mol
Exact Mass448.12
IUPAC Name2-[(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
SMILESNc1nc2c(c(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)n1)C(=O)NC2
InChIInChI=1S/C21H17ClN8O2/c22-12-6-9-29-16(12)20(32)30(11-4-2-1-3-5-11)17(27-29)14-7-8-28(14)18-15-13(10-24-19(15)31)25-21(23)26-18/h1-6,9,14H,7-8,10H2,(H,24,31)(H2,23,25,26)/t14-/m0/s1
InChIKeySYJWYBFEZLXCFU-AWEZNQCLSA-N
XLogP1.71
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2c(c(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)n1)C(=O)NC2.
What is the InChIKey of 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?
The InChIKey is SYJWYBFEZLXCFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17ClN8O2/c22-12-6-9-29-16(12)20(32)30(11-4-2-1-3-5-11)17(27-29)14-7-8-28(14)18-15-13(10-24-19(15)31)25-21(23)26-18/h1-6,9,14H,7-8,10H2,(H,24,31)(H2,23,25,26)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.87 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122462307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).