3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one

C21H20N8O — CID 70979544

IUPAC3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccn2c(=O)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H20N8O/c1-13(26-19-17-18(23-11-22-17)24-12-25-19)20-27-16-9-6-10-28(16)21(30)29(20)14(2)15-7-4-3-5-8-15/h3-14H,1-2H3,(H2,22,23,24,25,26)/t13-,14-/m0/s1
InChIKeyTWADPPVWJAGQHZ-KBPBESRZSA-N
MW400.45 g/mol
LogP2.94
Rot. Bonds5

About 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one

3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one (PubChem CID 70979544) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
PubChem CID70979544
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccn2c(=O)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H20N8O/c1-13(26-19-17-18(23-11-22-17)24-12-25-19)20-27-16-9-6-10-28(16)21(30)29(20)14(2)15-7-4-3-5-8-15/h3-14H,1-2H3,(H2,22,23,24,25,26)/t13-,14-/m0/s1
InChIKeyTWADPPVWJAGQHZ-KBPBESRZSA-N
XLogP2.94
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one with MolForge

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Related Compounds

2-[1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70922260
3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70922299
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 70922429
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
CID 136602511
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-7H-purin-6-amine
CID 69097613
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
CID 77153722

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one (CID 70979544) is 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one is C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccn2c(=O)n1[C@@H](C)c1ccccc1.
What is the InChIKey of 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is TWADPPVWJAGQHZ-KBPBESRZSA-N. The full InChI is InChI=1S/C21H20N8O/c1-13(26-19-17-18(23-11-22-17)24-12-25-19)20-27-16-9-6-10-28(16)21(30)29(20)14(2)15-7-4-3-5-8-15/h3-14H,1-2H3,(H2,22,23,24,25,26)/t13-,14-/m0/s1.
What are the key properties of 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 400.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 70979544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).