2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol

C27H29ClF2N6O — CID 58155765

About 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol

2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol (PubChem CID 58155765) has the molecular formula C27H29ClF2N6O and a molecular weight of 527.02 g/mol. Its IUPAC name is 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol
• PubChem CID: 58155765
• Molecular Formula: C27H29ClF2N6O
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol
• SMILES: CC(C)(O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1
• InChI: InChI=1S/C27H29ClF2N6O/c1-27(2,37)18-6-7-19(20(28)11-18)24-34-23-14-33-26(32-13-16-5-8-21(29)22(30)10-16)35-25(23)36(24)15-17-4-3-9-31-12-17/h5-8,10-11,14,17,31,37H,3-4,9,12-13,15H2,1-2H3,(H,32,33,35)/t17-/m1/s1
• InChIKey: RTYDHGQBELLSLJ-QGZVFWFLSA-N
• XLogP: 5.26
• TPSA: 87.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol (CID 58155765) is 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1.

What is the InChIKey of 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol?

The InChIKey is RTYDHGQBELLSLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29ClF2N6O/c1-27(2,37)18-6-7-19(20(28)11-18)24-34-23-14-33-26(32-13-16-5-8-21(29)22(30)10-16)35-25(23)36(24)15-17-4-3-9-31-12-17/h5-8,10-11,14,17,31,37H,3-4,9,12-13,15H2,1-2H3,(H,32,33,35)/t17-/m1/s1.

What are the key properties of 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol?

2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol has a molecular weight of 527.02 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]propan-2-ol is sourced from PubChem (CID 58155765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).