N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide

C26H26F2IN7O — CID 70794327

IUPACN-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide
SMILESCC(=O)Nc1ccc(I)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1
InChIInChI=1S/C26H26F2IN7O/c1-15(37)33-18-5-7-22(29)19(10-18)24-34-23-13-32-26(31-12-16-4-6-20(27)21(28)9-16)35-25(23)36(24)14-17-3-2-8-30-11-17/h4-7,9-10,13,17,30H,2-3,8,11-12,14H2,1H3,(H,33,37)(H,31,32,35)/t17-/m1/s1
InChIKeyGVCUXIYKLNNNMK-QGZVFWFLSA-N
MW617.44 g/mol
LogP4.95
Rot. Bonds7

About N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide

N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide (PubChem CID 70794327) has the molecular formula C26H26F2IN7O and a molecular weight of 617.44 g/mol. Its IUPAC name is N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide
PubChem CID70794327
Molecular FormulaC26H26F2IN7O
Molecular Weight617.44 g/mol
Exact Mass617.12
IUPAC NameN-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide
SMILESCC(=O)Nc1ccc(I)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1
InChIInChI=1S/C26H26F2IN7O/c1-15(37)33-18-5-7-22(29)19(10-18)24-34-23-13-32-26(31-12-16-4-6-20(27)21(28)9-16)35-25(23)36(24)14-17-3-2-8-30-11-17/h4-7,9-10,13,17,30H,2-3,8,11-12,14H2,1H3,(H,33,37)(H,31,32,35)/t17-/m1/s1
InChIKeyGVCUXIYKLNNNMK-QGZVFWFLSA-N
XLogP4.95
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.44
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide?
The IUPAC name of N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide (CID 70794327) is N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide.
What is the SMILES notation for N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide?
The canonical SMILES for N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide is CC(=O)Nc1ccc(I)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1.
What is the InChIKey of N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide?
The InChIKey is GVCUXIYKLNNNMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26F2IN7O/c1-15(37)33-18-5-7-22(29)19(10-18)24-34-23-13-32-26(31-12-16-4-6-20(27)21(28)9-16)35-25(23)36(24)14-17-3-2-8-30-11-17/h4-7,9-10,13,17,30H,2-3,8,11-12,14H2,1H3,(H,33,37)(H,31,32,35)/t17-/m1/s1.
What are the key properties of N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide?
N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide has a molecular weight of 617.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide is sourced from PubChem (CID 70794327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).