N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide

C26H37N7O — CID 117082914

IUPACN-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide
SMILESCC(C)N(CCNc1ncnc2c1nc(-c1ccc(C(=O)NC3CC3)cc1)n2C(C)C)C(C)C
InChIInChI=1S/C26H37N7O/c1-16(2)32(17(3)4)14-13-27-23-22-25(29-15-28-23)33(18(5)6)24(31-22)19-7-9-20(10-8-19)26(34)30-21-11-12-21/h7-10,15-18,21H,11-14H2,1-6H3,(H,30,34)(H,27,28,29)
InChIKeySXMIASMXLHNYGP-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.50
Rot. Bonds10

About N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide

N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide (PubChem CID 117082914) has the molecular formula C26H37N7O and a molecular weight of 463.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide
PubChem CID117082914
Molecular FormulaC26H37N7O
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC NameN-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide
SMILESCC(C)N(CCNc1ncnc2c1nc(-c1ccc(C(=O)NC3CC3)cc1)n2C(C)C)C(C)C
InChIInChI=1S/C26H37N7O/c1-16(2)32(17(3)4)14-13-27-23-22-25(29-15-28-23)33(18(5)6)24(31-22)19-7-9-20(10-8-19)26(34)30-21-11-12-21/h7-10,15-18,21H,11-14H2,1-6H3,(H,30,34)(H,27,28,29)
InChIKeySXMIASMXLHNYGP-UHFFFAOYSA-N
XLogP4.50
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide (CID 117082914) is N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide is CC(C)N(CCNc1ncnc2c1nc(-c1ccc(C(=O)NC3CC3)cc1)n2C(C)C)C(C)C.
What is the InChIKey of N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide?
The InChIKey is SXMIASMXLHNYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O/c1-16(2)32(17(3)4)14-13-27-23-22-25(29-15-28-23)33(18(5)6)24(31-22)19-7-9-20(10-8-19)26(34)30-21-11-12-21/h7-10,15-18,21H,11-14H2,1-6H3,(H,30,34)(H,27,28,29).
What are the key properties of N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide?
N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide has a molecular weight of 463.63 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide is sourced from PubChem (CID 117082914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).