4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide

C28H34N8O2 — CID 135369727

IUPAC4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide
SMILESCC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(N3CCCCC3CCO)nc21
InChIInChI=1S/C28H34N8O2/c1-18(2)36-17-30-24-25(33-28(34-26(24)36)35-14-4-3-8-23(35)13-15-37)31-21-6-5-7-22(16-21)32-27(38)19-9-11-20(29)12-10-19/h5-7,9-12,16-18,23,37H,3-4,8,13-15,29H2,1-2H3,(H,32,38)(H,31,33,34)
InChIKeyBYFNVKZJPDOEGE-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.73
Rot. Bonds8

About 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide

4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide (PubChem CID 135369727) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide
PubChem CID135369727
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Name4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide
SMILESCC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(N3CCCCC3CCO)nc21
InChIInChI=1S/C28H34N8O2/c1-18(2)36-17-30-24-25(33-28(34-26(24)36)35-14-4-3-8-23(35)13-15-37)31-21-6-5-7-22(16-21)32-27(38)19-9-11-20(29)12-10-19/h5-7,9-12,16-18,23,37H,3-4,8,13-15,29H2,1-2H3,(H,32,38)(H,31,33,34)
InChIKeyBYFNVKZJPDOEGE-UHFFFAOYSA-N
XLogP4.73
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide?
The IUPAC name of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide (CID 135369727) is 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide is CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(N3CCCCC3CCO)nc21.
What is the InChIKey of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide?
The InChIKey is BYFNVKZJPDOEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-18(2)36-17-30-24-25(33-28(34-26(24)36)35-14-4-3-8-23(35)13-15-37)31-21-6-5-7-22(16-21)32-27(38)19-9-11-20(29)12-10-19/h5-7,9-12,16-18,23,37H,3-4,8,13-15,29H2,1-2H3,(H,32,38)(H,31,33,34).
What are the key properties of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide?
4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide has a molecular weight of 514.63 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide is sourced from PubChem (CID 135369727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).