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

C23H21ClN8O2 — CID 122462505

IUPAC2-[(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
SMILESC[C@H]1CN(c2nc(N)nc3c2C(=O)CN3)C1(C)c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21ClN8O2/c1-12-11-30(19-16-15(33)10-26-18(16)27-22(25)28-19)23(12,2)21-29-31-9-8-14(24)17(31)20(34)32(21)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H3,25,26,27,28)/t12-,23?/m0/s1
InChIKeyUIZNLUVAGTVBBD-AKYMPMEGSA-N
MW476.93 g/mol
LogP2.49
Rot. Bonds3

About 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

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 (PubChem CID 122462505) has the molecular formula C23H21ClN8O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID122462505
Molecular FormulaC23H21ClN8O2
Molecular Weight476.93 g/mol
Exact Mass476.15
IUPAC Name2-[(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
SMILESC[C@H]1CN(c2nc(N)nc3c2C(=O)CN3)C1(C)c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21ClN8O2/c1-12-11-30(19-16-15(33)10-26-18(16)27-22(25)28-19)23(12,2)21-29-31-9-8-14(24)17(31)20(34)32(21)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H3,25,26,27,28)/t12-,23?/m0/s1
InChIKeyUIZNLUVAGTVBBD-AKYMPMEGSA-N
XLogP2.49
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(c2nc(N)nc3c2C(=O)CN3)C1(C)c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is UIZNLUVAGTVBBD-AKYMPMEGSA-N. The full InChI is InChI=1S/C23H21ClN8O2/c1-12-11-30(19-16-15(33)10-26-18(16)27-22(25)28-19)23(12,2)21-29-31-9-8-14(24)17(31)20(34)32(21)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H3,25,26,27,28)/t12-,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.93 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122462505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).