3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide

C29H33ClF2N8O — CID 58155749

About 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide

3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 58155749) has the molecular formula C29H33ClF2N8O and a molecular weight of 583.09 g/mol. Its IUPAC name is 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 58155749
• Molecular Formula: C29H33ClF2N8O
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.24
• IUPAC Name: 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1
• InChI: InChI=1S/C29H33ClF2N8O/c1-39(2)11-10-34-28(41)20-6-7-21(22(30)13-20)26-37-25-16-36-29(35-15-18-5-8-23(31)24(32)12-18)38-27(25)40(26)17-19-4-3-9-33-14-19/h5-8,12-13,16,19,33H,3-4,9-11,14-15,17H2,1-2H3,(H,34,41)(H,35,36,38)/t19-/m1/s1
• InChIKey: VJJTZYMJUPXNBP-LJQANCHMSA-N
• XLogP: 4.33
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 58155749) is 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is VJJTZYMJUPXNBP-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33ClF2N8O/c1-39(2)11-10-34-28(41)20-6-7-21(22(30)13-20)26-37-25-16-36-29(35-15-18-5-8-23(31)24(32)12-18)38-27(25)40(26)17-19-4-3-9-33-14-19/h5-8,12-13,16,19,33H,3-4,9-11,14-15,17H2,1-2H3,(H,34,41)(H,35,36,38)/t19-/m1/s1.

What are the key properties of 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide?

3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 583.09 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 58155749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).