2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C19H17N9O — CID 70674590

IUPAC2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1nc(N)nc2nc[nH]c12)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H17N9O/c1-11(23-16-14-15(22-10-21-14)24-19(20)25-16)17-26-27-9-5-8-13(27)18(29)28(17)12-6-3-2-4-7-12/h2-11H,1H3,(H4,20,21,22,23,24,25)/t11-/m0/s1
InChIKeyUTRDATLKEFYOHX-NSHDSACASA-N
MW387.41 g/mol
LogP1.91
Rot. Bonds4

About 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 70674590) has the molecular formula C19H17N9O and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID70674590
Molecular FormulaC19H17N9O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1nc(N)nc2nc[nH]c12)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H17N9O/c1-11(23-16-14-15(22-10-21-14)24-19(20)25-16)17-26-27-9-5-8-13(27)18(29)28(17)12-6-3-2-4-7-12/h2-11H,1H3,(H4,20,21,22,23,24,25)/t11-/m0/s1
InChIKeyUTRDATLKEFYOHX-NSHDSACASA-N
XLogP1.91
TPSA131.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 70674590) is 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](Nc1nc(N)nc2nc[nH]c12)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is UTRDATLKEFYOHX-NSHDSACASA-N. The full InChI is InChI=1S/C19H17N9O/c1-11(23-16-14-15(22-10-21-14)24-19(20)25-16)17-26-27-9-5-8-13(27)18(29)28(17)12-6-3-2-4-7-12/h2-11H,1H3,(H4,20,21,22,23,24,25)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 387.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 70674590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).