(2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

C25H37N7O2 — CID 118484048

About (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

(2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 118484048) has the molecular formula C25H37N7O2 and a molecular weight of 467.62 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
• PubChem CID: 118484048
• Molecular Formula: C25H37N7O2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.30
• IUPAC Name: (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
• SMILES: CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCNCC4)ccc3OC)c12
• InChI: InChI=1S/C25H37N7O2/c1-3-4-5-20(17-33)28-24-23-21(29-25(26)30-24)8-11-32(23)16-19-14-18(6-7-22(19)34-2)15-31-12-9-27-10-13-31/h6-8,11,14,20,27,33H,3-5,9-10,12-13,15-17H2,1-2H3,(H3,26,28,29,30)/t20-/m0/s1
• InChIKey: PEAWHYGNCUKKJL-FQEVSTJZSA-N
• XLogP: 2.44
• TPSA: 113.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The IUPAC name of (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (CID 118484048) is (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

What is the SMILES notation for (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The canonical SMILES for (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCNCC4)ccc3OC)c12.

What is the InChIKey of (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The InChIKey is PEAWHYGNCUKKJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H37N7O2/c1-3-4-5-20(17-33)28-24-23-21(29-25(26)30-24)8-11-32(23)16-19-14-18(6-7-22(19)34-2)15-31-12-9-27-10-13-31/h6-8,11,14,20,27,33H,3-5,9-10,12-13,15-17H2,1-2H3,(H3,26,28,29,30)/t20-/m0/s1.

What are the key properties of (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

(2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 467.62 g/mol, XLogP of 2.44, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-amino-5-[[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 118484048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).