(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C24H29ClN6O5 — CID 138617620

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 138617620) has the molecular formula C24H29ClN6O5 and a molecular weight of 516.99 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 138617620
• Molecular Formula: C24H29ClN6O5
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.19
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: COCCCNc1cnc2c(c1)CCC2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
• InChI: InChI=1S/C24H29ClN6O5/c1-33-6-2-5-26-13-7-12-3-4-15(19(12)27-9-13)28-22-14(25)8-16-23(30-22)31-24(29-16)36-18-11-35-20-17(32)10-34-21(18)20/h7-9,15,17-18,20-21,26,32H,2-6,10-11H2,1H3,(H2,28,29,30,31)/t15?,17-,18-,20-,21-/m1/s1
• InChIKey: BUXYSMPRSWWCNR-HBXFTPPCSA-N
• XLogP: 2.46
• TPSA: 135.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 138617620) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is COCCCNc1cnc2c(c1)CCC2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is BUXYSMPRSWWCNR-HBXFTPPCSA-N. The full InChI is InChI=1S/C24H29ClN6O5/c1-33-6-2-5-26-13-7-12-3-4-15(19(12)27-9-13)28-22-14(25)8-16-23(30-22)31-24(29-16)36-18-11-35-20-17(32)10-34-21(18)20/h7-9,15,17-18,20-21,26,32H,2-6,10-11H2,1H3,(H2,28,29,30,31)/t15?,17-,18-,20-,21-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 516.99 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 138617620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).