2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol

C23H28N8O — CID 166459496

About 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol

2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol (PubChem CID 166459496) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol.

Molecular Properties

• Compound Name: 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
• PubChem CID: 166459496
• Molecular Formula: C23H28N8O
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.24
• IUPAC Name: 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
• SMILES: N/C(=C\c1c(N)[nH]c2c1CN(c1ncc(N3CCNCC3)cn1)CC2)c1ccccc1O
• InChI: InChI=1S/C23H28N8O/c24-19(16-3-1-2-4-21(16)32)11-17-18-14-31(8-5-20(18)29-22(17)25)23-27-12-15(13-28-23)30-9-6-26-7-10-30/h1-4,11-13,26,29,32H,5-10,14,24-25H2/b19-11-
• InChIKey: URZNRJPBSHFTAC-ODLFYWEKSA-N
• XLogP: 1.52
• TPSA: 132.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?

The IUPAC name of 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol (CID 166459496) is 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol.

What is the SMILES notation for 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?

The canonical SMILES for 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol is N/C(=C\c1c(N)[nH]c2c1CN(c1ncc(N3CCNCC3)cn1)CC2)c1ccccc1O.

What is the InChIKey of 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?

The InChIKey is URZNRJPBSHFTAC-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H28N8O/c24-19(16-3-1-2-4-21(16)32)11-17-18-14-31(8-5-20(18)29-22(17)25)23-27-12-15(13-28-23)30-9-6-26-7-10-30/h1-4,11-13,26,29,32H,5-10,14,24-25H2/b19-11-.

What are the key properties of 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol?

2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol has a molecular weight of 432.53 g/mol, XLogP of 1.52, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol is sourced from PubChem (CID 166459496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).