2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C19H17N11O — CID 134157628

IUPAC2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc(N)c1-c1nn[nH]n1)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H17N11O/c1-11(23-16-14(15(20)21-10-22-16)17-24-27-28-25-17)18-26-29-9-5-8-13(29)19(31)30(18)12-6-3-2-4-7-12/h2-11H,1H3,(H3,20,21,22,23)(H,24,25,27,28)/t11-/m0/s1
InChIKeyXZUMCDZMSAJYES-NSHDSACASA-N
MW415.42 g/mol
LogP1.21
Rot. Bonds5

About 2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 134157628) has the molecular formula C19H17N11O and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID134157628
Molecular FormulaC19H17N11O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc(N)c1-c1nn[nH]n1)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H17N11O/c1-11(23-16-14(15(20)21-10-22-16)17-24-27-28-25-17)18-26-29-9-5-8-13(29)19(31)30(18)12-6-3-2-4-7-12/h2-11H,1H3,(H3,20,21,22,23)(H,24,25,27,28)/t11-/m0/s1
InChIKeyXZUMCDZMSAJYES-NSHDSACASA-N
XLogP1.21
TPSA157.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 134157628) is 2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](Nc1ncnc(N)c1-c1nn[nH]n1)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is XZUMCDZMSAJYES-NSHDSACASA-N. The full InChI is InChI=1S/C19H17N11O/c1-11(23-16-14(15(20)21-10-22-16)17-24-27-28-25-17)18-26-29-9-5-8-13(29)19(31)30(18)12-6-3-2-4-7-12/h2-11H,1H3,(H3,20,21,22,23)(H,24,25,27,28)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 415.42 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 134157628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).