N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

C27H34BrN7O4S — CID 59581055

About N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 59581055) has the molecular formula C27H34BrN7O4S and a molecular weight of 632.59 g/mol. Its IUPAC name is N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 59581055
• Molecular Formula: C27H34BrN7O4S
• Molecular Weight: 632.59 g/mol
• Exact Mass: 631.16
• IUPAC Name: N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
• SMILES: C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCC(Cn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C27H34BrN7O4S/c1-15(32-25(37)27(2,3)4)24(36)34-7-5-16(6-8-34)13-35-23-21(22(29)30-14-31-23)33-26(35)40-20-12-19-18(11-17(20)28)38-9-10-39-19/h11-12,14-16H,5-10,13H2,1-4H3,(H,32,37)(H2,29,30,31)/t15-/m1/s1
• InChIKey: JNVZTINVUDOTCJ-OAHLLOKOSA-N
• XLogP: 3.88
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.59
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (CID 59581055) is N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCC(Cn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1.

What is the InChIKey of N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?

The InChIKey is JNVZTINVUDOTCJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H34BrN7O4S/c1-15(32-25(37)27(2,3)4)24(36)34-7-5-16(6-8-34)13-35-23-21(22(29)30-14-31-23)33-26(35)40-20-12-19-18(11-17(20)28)38-9-10-39-19/h11-12,14-16H,5-10,13H2,1-4H3,(H,32,37)(H2,29,30,31)/t15-/m1/s1.

What are the key properties of N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?

N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 632.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 59581055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).