3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione

C28H30N8O3 — CID 171767437

About 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione

3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione (PubChem CID 171767437) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione
• PubChem CID: 171767437
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione
• SMILES: COc1ccc(Cn2c(N[C@H]3CC[C@H](Nc4ccc(N5C(=O)CN(C)C5=O)cn4)C3)nc3cccnc32)cc1
• InChI: InChI=1S/C28H30N8O3/c1-34-17-25(37)36(28(34)38)21-9-12-24(30-15-21)31-19-7-8-20(14-19)32-27-33-23-4-3-13-29-26(23)35(27)16-18-5-10-22(39-2)11-6-18/h3-6,9-13,15,19-20H,7-8,14,16-17H2,1-2H3,(H,30,31)(H,32,33)/t19-,20-/m0/s1
• InChIKey: PRDAEYVRVGMHMV-PMACEKPBSA-N
• XLogP: 3.73
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione?

The IUPAC name of 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione (CID 171767437) is 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione?

The canonical SMILES for 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione is COc1ccc(Cn2c(N[C@H]3CC[C@H](Nc4ccc(N5C(=O)CN(C)C5=O)cn4)C3)nc3cccnc32)cc1.

What is the InChIKey of 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione?

The InChIKey is PRDAEYVRVGMHMV-PMACEKPBSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-34-17-25(37)36(28(34)38)21-9-12-24(30-15-21)31-19-7-8-20(14-19)32-27-33-23-4-3-13-29-26(23)35(27)16-18-5-10-22(39-2)11-6-18/h3-6,9-13,15,19-20H,7-8,14,16-17H2,1-2H3,(H,30,31)(H,32,33)/t19-,20-/m0/s1.

What are the key properties of 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione?

3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 526.60 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1S,3S)-3-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 171767437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).