5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine

C28H25ClN6O3 — CID 138508652

About 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine

5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine (PubChem CID 138508652) has the molecular formula C28H25ClN6O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine
• PubChem CID: 138508652
• Molecular Formula: C28H25ClN6O3
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.17
• IUPAC Name: 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine
• SMILES: Cn1c(-c2ccc(-c3ccc(-c4nc5nc(OC6CO[C@@H]7CCO[C@H]67)[nH]c5cc4Cl)cc3)cc2)cnc1N
• InChI: InChI=1S/C28H25ClN6O3/c1-35-21(13-31-27(35)30)17-6-2-15(3-7-17)16-4-8-18(9-5-16)24-19(29)12-20-26(33-24)34-28(32-20)38-23-14-37-22-10-11-36-25(22)23/h2-9,12-13,22-23,25H,10-11,14H2,1H3,(H2,30,31)(H,32,33,34)/t22-,23?,25+/m1/s1
• InChIKey: HNEJVUPDFQCKML-XOTJBQCQSA-N
• XLogP: 4.86
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine?

The IUPAC name of 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine (CID 138508652) is 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine.

What is the SMILES notation for 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine?

The canonical SMILES for 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine is Cn1c(-c2ccc(-c3ccc(-c4nc5nc(OC6CO[C@@H]7CCO[C@H]67)[nH]c5cc4Cl)cc3)cc2)cnc1N.

What is the InChIKey of 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine?

The InChIKey is HNEJVUPDFQCKML-XOTJBQCQSA-N. The full InChI is InChI=1S/C28H25ClN6O3/c1-35-21(13-31-27(35)30)17-6-2-15(3-7-17)16-4-8-18(9-5-16)24-19(29)12-20-26(33-24)34-28(32-20)38-23-14-37-22-10-11-36-25(22)23/h2-9,12-13,22-23,25H,10-11,14H2,1H3,(H2,30,31)(H,32,33,34)/t22-,23?,25+/m1/s1.

What are the key properties of 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine?

5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine has a molecular weight of 529.00 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-methylimidazol-2-amine is sourced from PubChem (CID 138508652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).