2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid

C15H18N8O2 — CID 129266638

IUPAC2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid
SMILESC[C@@H](Nc1nc(Nc2cn(CC(=O)O)nn2)nc2[nH]ccc12)C1CC1
InChIInChI=1S/C15H18N8O2/c1-8(9-2-3-9)17-14-10-4-5-16-13(10)19-15(20-14)18-11-6-23(22-21-11)7-12(24)25/h4-6,8-9H,2-3,7H2,1H3,(H,24,25)(H3,16,17,18,19,20)/t8-/m1/s1
InChIKeyHADGBSYOKTXCJS-MRVPVSSYSA-N
MW342.36 g/mol
LogP1.59
Rot. Bonds7

About 2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid

2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid (PubChem CID 129266638) has the molecular formula C15H18N8O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid
PubChem CID129266638
Molecular FormulaC15H18N8O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid
SMILESC[C@@H](Nc1nc(Nc2cn(CC(=O)O)nn2)nc2[nH]ccc12)C1CC1
InChIInChI=1S/C15H18N8O2/c1-8(9-2-3-9)17-14-10-4-5-16-13(10)19-15(20-14)18-11-6-23(22-21-11)7-12(24)25/h4-6,8-9H,2-3,7H2,1H3,(H,24,25)(H3,16,17,18,19,20)/t8-/m1/s1
InChIKeyHADGBSYOKTXCJS-MRVPVSSYSA-N
XLogP1.59
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic 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-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid (CID 129266638) is 2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid is C[C@@H](Nc1nc(Nc2cn(CC(=O)O)nn2)nc2[nH]ccc12)C1CC1.
What is the InChIKey of 2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid?
The InChIKey is HADGBSYOKTXCJS-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H18N8O2/c1-8(9-2-3-9)17-14-10-4-5-16-13(10)19-15(20-14)18-11-6-23(22-21-11)7-12(24)25/h4-6,8-9H,2-3,7H2,1H3,(H,24,25)(H3,16,17,18,19,20)/t8-/m1/s1.
What are the key properties of 2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid?
2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid has a molecular weight of 342.36 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid is sourced from PubChem (CID 129266638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).