2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid

C20H22N8O2 — CID 139327084

IUPAC2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1cc(-c2cnc(-n3ccc4cncnc43)cc2NC(C)C)nn1
InChIInChI=1S/C20H22N8O2/c1-4-17(20(29)30)28-10-16(25-26-28)14-9-22-18(7-15(14)24-12(2)3)27-6-5-13-8-21-11-23-19(13)27/h5-12,17H,4H2,1-3H3,(H,22,24)(H,29,30)
InChIKeyXOIIPMZIOHJHKY-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.93
Rot. Bonds7

About 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid

2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid (PubChem CID 139327084) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid
PubChem CID139327084
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1cc(-c2cnc(-n3ccc4cncnc43)cc2NC(C)C)nn1
InChIInChI=1S/C20H22N8O2/c1-4-17(20(29)30)28-10-16(25-26-28)14-9-22-18(7-15(14)24-12(2)3)27-6-5-13-8-21-11-23-19(13)27/h5-12,17H,4H2,1-3H3,(H,22,24)(H,29,30)
InChIKeyXOIIPMZIOHJHKY-UHFFFAOYSA-N
XLogP2.93
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid 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 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid?
The IUPAC name of 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid (CID 139327084) is 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid?
The canonical SMILES for 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid is CCC(C(=O)O)n1cc(-c2cnc(-n3ccc4cncnc43)cc2NC(C)C)nn1.
What is the InChIKey of 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid?
The InChIKey is XOIIPMZIOHJHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2/c1-4-17(20(29)30)28-10-16(25-26-28)14-9-22-18(7-15(14)24-12(2)3)27-6-5-13-8-21-11-23-19(13)27/h5-12,17H,4H2,1-3H3,(H,22,24)(H,29,30).
What are the key properties of 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid?
2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid has a molecular weight of 406.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-yl-3-pyridinyl]triazol-1-yl]butanoic acid is sourced from PubChem (CID 139327084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).