N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide

C35H35N7O5 — CID 71202465

About N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide

N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide (PubChem CID 71202465) has the molecular formula C35H35N7O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide
• PubChem CID: 71202465
• Molecular Formula: C35H35N7O5
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.27
• IUPAC Name: N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide
• SMILES: CCN(CC1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C2OC(C)(C)O[C@H]12)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C35H35N7O5/c1-4-41(25-18-12-11-17-24(25)39-32(43)22-13-7-5-8-14-22)19-26-28-29(47-35(2,3)46-28)34(45-26)42-21-38-27-30(36-20-37-31(27)42)40-33(44)23-15-9-6-10-16-23/h5-18,20-21,26,28-29,34H,4,19H2,1-3H3,(H,39,43)(H,36,37,40,44)/t26?,28-,29?,34-/m1/s1
• InChIKey: WZQNGTQMQJVHDK-SYHYREGESA-N
• XLogP: 5.27
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide?

The IUPAC name of N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide (CID 71202465) is N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide.

What is the SMILES notation for N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide?

The canonical SMILES for N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide is CCN(CC1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C2OC(C)(C)O[C@H]12)c1ccccc1NC(=O)c1ccccc1.

What is the InChIKey of N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide?

The InChIKey is WZQNGTQMQJVHDK-SYHYREGESA-N. The full InChI is InChI=1S/C35H35N7O5/c1-4-41(25-18-12-11-17-24(25)39-32(43)22-13-7-5-8-14-22)19-26-28-29(47-35(2,3)46-28)34(45-26)42-21-38-27-30(36-20-37-31(27)42)40-33(44)23-15-9-6-10-16-23/h5-18,20-21,26,28-29,34H,4,19H2,1-3H3,(H,39,43)(H,36,37,40,44)/t26?,28-,29?,34-/m1/s1.

What are the key properties of N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide?

N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide has a molecular weight of 633.71 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide is sourced from PubChem (CID 71202465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).