4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C19H21BrN8O2 — CID 78321887

IUPAC4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc(OCC2CCOCC2)c2c(Br)ccn2n1
InChIInChI=1S/C19H21BrN8O2/c1-11(25-18-13(8-21)16(22)23-10-24-18)17-26-19(15-14(20)2-5-28(15)27-17)30-9-12-3-6-29-7-4-12/h2,5,10-12H,3-4,6-7,9H2,1H3,(H3,22,23,24,25)/t11-/m0/s1
InChIKeyNAISIGNCJSVFPJ-NSHDSACASA-N
MW473.34 g/mol
LogP2.71
Rot. Bonds6

About 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 78321887) has the molecular formula C19H21BrN8O2 and a molecular weight of 473.34 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID78321887
Molecular FormulaC19H21BrN8O2
Molecular Weight473.34 g/mol
Exact Mass472.10
IUPAC Name4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc(OCC2CCOCC2)c2c(Br)ccn2n1
InChIInChI=1S/C19H21BrN8O2/c1-11(25-18-13(8-21)16(22)23-10-24-18)17-26-19(15-14(20)2-5-28(15)27-17)30-9-12-3-6-29-7-4-12/h2,5,10-12H,3-4,6-7,9H2,1H3,(H3,22,23,24,25)/t11-/m0/s1
InChIKeyNAISIGNCJSVFPJ-NSHDSACASA-N
XLogP2.71
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 78321887) is 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc(OCC2CCOCC2)c2c(Br)ccn2n1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NAISIGNCJSVFPJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H21BrN8O2/c1-11(25-18-13(8-21)16(22)23-10-24-18)17-26-19(15-14(20)2-5-28(15)27-17)30-9-12-3-6-29-7-4-12/h2,5,10-12H,3-4,6-7,9H2,1H3,(H3,22,23,24,25)/t11-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 473.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78321887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).