5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine

C13H17ClN6 — CID 97226221

IUPAC5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine
SMILESCC(C)[C@H](Nc1ncc(Cl)cn1)c1nnc2n1CCC2
InChIInChI=1S/C13H17ClN6/c1-8(2)11(17-13-15-6-9(14)7-16-13)12-19-18-10-4-3-5-20(10)12/h6-8,11H,3-5H2,1-2H3,(H,15,16,17)/t11-/m0/s1
InChIKeyJGGDCQQZAIZTGG-NSHDSACASA-N
MW292.77 g/mol
LogP2.48
Rot. Bonds4

About 5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine

5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine (PubChem CID 97226221) has the molecular formula C13H17ClN6 and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine
PubChem CID97226221
Molecular FormulaC13H17ClN6
Molecular Weight292.77 g/mol
Exact Mass292.12
IUPAC Name5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine
SMILESCC(C)[C@H](Nc1ncc(Cl)cn1)c1nnc2n1CCC2
InChIInChI=1S/C13H17ClN6/c1-8(2)11(17-13-15-6-9(14)7-16-13)12-19-18-10-4-3-5-20(10)12/h6-8,11H,3-5H2,1-2H3,(H,15,16,17)/t11-/m0/s1
InChIKeyJGGDCQQZAIZTGG-NSHDSACASA-N
XLogP2.48
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine (CID 97226221) is 5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine is CC(C)[C@H](Nc1ncc(Cl)cn1)c1nnc2n1CCC2.
What is the InChIKey of 5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine?
The InChIKey is JGGDCQQZAIZTGG-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN6/c1-8(2)11(17-13-15-6-9(14)7-16-13)12-19-18-10-4-3-5-20(10)12/h6-8,11H,3-5H2,1-2H3,(H,15,16,17)/t11-/m0/s1.
What are the key properties of 5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine?
5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine has a molecular weight of 292.77 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrimidin-2-amine is sourced from PubChem (CID 97226221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).