(2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid

C33H31F2IN8O3 — CID 70794322

About (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid

(2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid (PubChem CID 70794322) has the molecular formula C33H31F2IN8O3 and a molecular weight of 752.56 g/mol. Its IUPAC name is (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid
• PubChem CID: 70794322
• Molecular Formula: C33H31F2IN8O3
• Molecular Weight: 752.56 g/mol
• Exact Mass: 752.15
• IUPAC Name: (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid
• SMILES: O=C(N[C@H](Cc1ccccn1)C(=O)O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(I)c1
• InChI: InChI=1S/C33H31F2IN8O3/c34-24-9-6-19(12-25(24)35)16-39-33-40-17-28-30(43-33)44(18-20-4-3-10-37-15-20)29(41-28)23-8-7-21(13-26(23)36)31(45)42-27(32(46)47)14-22-5-1-2-11-38-22/h1-2,5-9,11-13,17,20,27,37H,3-4,10,14-16,18H2,(H,42,45)(H,46,47)(H,39,40,43)/t20-,27-/m1/s1
• InChIKey: PHWNQPOMEJKTNR-NFQMXDRXSA-N
• XLogP: 4.81
• TPSA: 146.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid?

The IUPAC name of (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid (CID 70794322) is (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid.

What is the SMILES notation for (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid?

The canonical SMILES for (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid is O=C(N[C@H](Cc1ccccn1)C(=O)O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(I)c1.

What is the InChIKey of (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid?

The InChIKey is PHWNQPOMEJKTNR-NFQMXDRXSA-N. The full InChI is InChI=1S/C33H31F2IN8O3/c34-24-9-6-19(12-25(24)35)16-39-33-40-17-28-30(43-33)44(18-20-4-3-10-37-15-20)29(41-28)23-8-7-21(13-26(23)36)31(45)42-27(32(46)47)14-22-5-1-2-11-38-22/h1-2,5-9,11-13,17,20,27,37H,3-4,10,14-16,18H2,(H,42,45)(H,46,47)(H,39,40,43)/t20-,27-/m1/s1.

What are the key properties of (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid?

(2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid has a molecular weight of 752.56 g/mol, XLogP of 4.81, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 70794322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).