3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H17N7O — CID 70675296

IUPAC3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc2[nH]ccc12)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H17N7O/c1-13(24-18-15-9-10-21-17(15)22-12-23-18)19-25-26-11-5-8-16(26)20(28)27(19)14-6-3-2-4-7-14/h2-13H,1H3,(H2,21,22,23,24)/t13-/m0/s1
InChIKeyKPIDZQFTGXTMSO-ZDUSSCGKSA-N
MW371.40 g/mol
LogP2.93
Rot. Bonds4

About 3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 70675296) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID70675296
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc2[nH]ccc12)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H17N7O/c1-13(24-18-15-9-10-21-17(15)22-12-23-18)19-25-26-11-5-8-16(26)20(28)27(19)14-6-3-2-4-7-14/h2-13H,1H3,(H2,21,22,23,24)/t13-/m0/s1
InChIKeyKPIDZQFTGXTMSO-ZDUSSCGKSA-N
XLogP2.93
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 70675296) is 3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](Nc1ncnc2[nH]ccc12)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KPIDZQFTGXTMSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17N7O/c1-13(24-18-15-9-10-21-17(15)22-12-23-18)19-25-26-11-5-8-16(26)20(28)27(19)14-6-3-2-4-7-14/h2-13H,1H3,(H2,21,22,23,24)/t13-/m0/s1.
What are the key properties of 3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 371.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 70675296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).