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

C18H17N7O — CID 70674591

IUPAC2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1cc(N)ncn1)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C18H17N7O/c1-12(22-16-10-15(19)20-11-21-16)17-23-24-9-5-8-14(24)18(26)25(17)13-6-3-2-4-7-13/h2-12H,1H3,(H3,19,20,21,22)/t12-/m0/s1
InChIKeyKLKOWOPIVZBQDP-LBPRGKRZSA-N
MW347.38 g/mol
LogP2.03
Rot. Bonds4

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

2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 70674591) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID70674591
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1cc(N)ncn1)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C18H17N7O/c1-12(22-16-10-15(19)20-11-21-16)17-23-24-9-5-8-14(24)18(26)25(17)13-6-3-2-4-7-13/h2-12H,1H3,(H3,19,20,21,22)/t12-/m0/s1
InChIKeyKLKOWOPIVZBQDP-LBPRGKRZSA-N
XLogP2.03
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 70674591) is 2-[(1S)-1-[(6-aminopyrimidin-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-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](Nc1cc(N)ncn1)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KLKOWOPIVZBQDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N7O/c1-12(22-16-10-15(19)20-11-21-16)17-23-24-9-5-8-14(24)18(26)25(17)13-6-3-2-4-7-13/h2-12H,1H3,(H3,19,20,21,22)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 347.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-aminopyrimidin-4-yl)amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 70674591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).