1-[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]-3-ethylurea

C21H22ClN5O4 — CID 138508961

About 1-[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]-3-ethylurea

1-[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]-3-ethylurea (PubChem CID 138508961) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 1-[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]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[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]-3-ethylurea
• PubChem CID: 138508961
• Molecular Formula: C21H22ClN5O4
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.14
• IUPAC Name: 1-[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]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3nc(OC4CO[C@@H]5CCO[C@H]45)[nH]c3cc2Cl)cc1
• InChI: InChI=1S/C21H22ClN5O4/c1-2-23-20(28)24-12-5-3-11(4-6-12)17-13(22)9-14-19(26-17)27-21(25-14)31-16-10-30-15-7-8-29-18(15)16/h3-6,9,15-16,18H,2,7-8,10H2,1H3,(H2,23,24,28)(H,25,26,27)/t15-,16?,18+/m1/s1
• InChIKey: CDKYPJJWDLOOCP-AGPBCMBSSA-N
• XLogP: 3.35
• TPSA: 110.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-ethylurea?

The IUPAC name of 1-[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]-3-ethylurea (CID 138508961) is 1-[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]-3-ethylurea.

What is the SMILES notation for 1-[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]-3-ethylurea?

The canonical SMILES for 1-[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]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3nc(OC4CO[C@@H]5CCO[C@H]45)[nH]c3cc2Cl)cc1.

What is the InChIKey of 1-[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]-3-ethylurea?

The InChIKey is CDKYPJJWDLOOCP-AGPBCMBSSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-2-23-20(28)24-12-5-3-11(4-6-12)17-13(22)9-14-19(26-17)27-21(25-14)31-16-10-30-15-7-8-29-18(15)16/h3-6,9,15-16,18H,2,7-8,10H2,1H3,(H2,23,24,28)(H,25,26,27)/t15-,16?,18+/m1/s1.

What are the key properties of 1-[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]-3-ethylurea?

1-[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]-3-ethylurea has a molecular weight of 443.89 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-3-ethylurea is sourced from PubChem (CID 138508961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).