2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C24H24N8O3 — CID 122462405

IUPAC2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1CN(c2nc(N)nc3c2C(=O)NC3)C1(C)c1nn2ccc(CO)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H24N8O3/c1-13-11-30(19-17-16(10-26-20(17)34)27-23(25)28-19)24(13,2)22-29-31-9-8-14(12-33)18(31)21(35)32(22)15-6-4-3-5-7-15/h3-9,13,33H,10-12H2,1-2H3,(H,26,34)(H2,25,27,28)/t13-,24?/m0/s1
InChIKeyVYPGKQXQFYDYPG-LNHXHEARSA-N
MW472.51 g/mol
LogP0.96
Rot. Bonds4

About 2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 122462405) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID122462405
Molecular FormulaC24H24N8O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1CN(c2nc(N)nc3c2C(=O)NC3)C1(C)c1nn2ccc(CO)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H24N8O3/c1-13-11-30(19-17-16(10-26-20(17)34)27-23(25)28-19)24(13,2)22-29-31-9-8-14(12-33)18(31)21(35)32(22)15-6-4-3-5-7-15/h3-9,13,33H,10-12H2,1-2H3,(H,26,34)(H2,25,27,28)/t13-,24?/m0/s1
InChIKeyVYPGKQXQFYDYPG-LNHXHEARSA-N
XLogP0.96
TPSA143.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

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-[(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)-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-[(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-(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
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
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-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144558192
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-[(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one
CID 144558139
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
2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 145128545

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-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[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 122462405) is 2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-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[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-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[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H]1CN(c2nc(N)nc3c2C(=O)NC3)C1(C)c1nn2ccc(CO)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is VYPGKQXQFYDYPG-LNHXHEARSA-N. The full InChI is InChI=1S/C24H24N8O3/c1-13-11-30(19-17-16(10-26-20(17)34)27-23(25)28-19)24(13,2)22-29-31-9-8-14(12-33)18(31)21(35)32(22)15-6-4-3-5-7-15/h3-9,13,33H,10-12H2,1-2H3,(H,26,34)(H2,25,27,28)/t13-,24?/m0/s1.
What are the key properties of 2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 472.51 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 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[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122462405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).