2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C15H15N7S — CID 89305964

IUPAC2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC[C@H]1CCCN1c1nc(Nc2ncc(C#N)s2)c2cccn2n1
InChIInChI=1S/C15H15N7S/c1-10-4-2-6-21(10)14-18-13(12-5-3-7-22(12)20-14)19-15-17-9-11(8-16)23-15/h3,5,7,9-10H,2,4,6H2,1H3,(H,17,18,19,20)/t10-/m0/s1
InChIKeyKRMOJSJGVLTJOC-JTQLQIEISA-N
MW325.40 g/mol
LogP2.79
Rot. Bonds3

About 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 89305964) has the molecular formula C15H15N7S and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID89305964
Molecular FormulaC15H15N7S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC[C@H]1CCCN1c1nc(Nc2ncc(C#N)s2)c2cccn2n1
InChIInChI=1S/C15H15N7S/c1-10-4-2-6-21(10)14-18-13(12-5-3-7-22(12)20-14)19-15-17-9-11(8-16)23-15/h3,5,7,9-10H,2,4,6H2,1H3,(H,17,18,19,20)/t10-/m0/s1
InChIKeyKRMOJSJGVLTJOC-JTQLQIEISA-N
XLogP2.79
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 89305964) is 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile is C[C@H]1CCCN1c1nc(Nc2ncc(C#N)s2)c2cccn2n1.
What is the InChIKey of 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is KRMOJSJGVLTJOC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N7S/c1-10-4-2-6-21(10)14-18-13(12-5-3-7-22(12)20-14)19-15-17-9-11(8-16)23-15/h3,5,7,9-10H,2,4,6H2,1H3,(H,17,18,19,20)/t10-/m0/s1.
What are the key properties of 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 325.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 89305964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).