tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate

C29H34ClN5O3 — CID 139449469

About tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 139449469) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate
• PubChem CID: 139449469
• Molecular Formula: C29H34ClN5O3
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.24
• IUPAC Name: tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(CC[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)C[C@H]23)cc2ncccc21
• InChI: InChI=1S/C29H34ClN5O3/c1-28(2,3)38-27(36)35-18(14-21-22(35)7-6-11-31-21)9-8-17-13-23(24-20(17)15-29(4,5)37-24)34-12-10-19-25(30)32-16-33-26(19)34/h6-7,10-12,14,16-17,20,23-24H,8-9,13,15H2,1-5H3/t17-,20+,23+,24+/m0/s1
• InChIKey: OHIWHAKQSNMDJR-ZCQFCAMWSA-N
• XLogP: 6.60
• TPSA: 84.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 139449469) is tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(CC[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)C[C@H]23)cc2ncccc21.

What is the InChIKey of tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The InChIKey is OHIWHAKQSNMDJR-ZCQFCAMWSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-28(2,3)38-27(36)35-18(14-21-22(35)7-6-11-31-21)9-8-17-13-23(24-20(17)15-29(4,5)37-24)34-12-10-19-25(30)32-16-33-26(19)34/h6-7,10-12,14,16-17,20,23-24H,8-9,13,15H2,1-5H3/t17-,20+,23+,24+/m0/s1.

What are the key properties of tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate?

tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 536.08 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 139449469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).