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

C17H17N9O — CID 70675169

IUPAC2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)n1)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H17N9O/c1-10(20-17-22-15(18)21-16(19)23-17)13-24-25-9-5-8-12(25)14(27)26(13)11-6-3-2-4-7-11/h2-10H,1H3,(H5,18,19,20,21,22,23)/t10-/m0/s1
InChIKeyDFNHVHOQRFJTRN-JTQLQIEISA-N
MW363.39 g/mol
LogP1.01
Rot. Bonds4

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

2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 70675169) has the molecular formula C17H17N9O and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID70675169
Molecular FormulaC17H17N9O
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)n1)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H17N9O/c1-10(20-17-22-15(18)21-16(19)23-17)13-24-25-9-5-8-12(25)14(27)26(13)11-6-3-2-4-7-11/h2-10H,1H3,(H5,18,19,20,21,22,23)/t10-/m0/s1
InChIKeyDFNHVHOQRFJTRN-JTQLQIEISA-N
XLogP1.01
TPSA142.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 70675169) is 2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](Nc1nc(N)nc(N)n1)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DFNHVHOQRFJTRN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17N9O/c1-10(20-17-22-15(18)21-16(19)23-17)13-24-25-9-5-8-12(25)14(27)26(13)11-6-3-2-4-7-11/h2-10H,1H3,(H5,18,19,20,21,22,23)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 363.39 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 70675169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).