7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate

C105H134Br2N20O12 — CID 165096817

About 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate

7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate (PubChem CID 165096817) has the molecular formula C105H134Br2N20O12 and a molecular weight of 2028.16 g/mol. Its IUPAC name is 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate.

Molecular Properties

• Compound Name: 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate
• PubChem CID: 165096817
• Molecular Formula: C105H134Br2N20O12
• Molecular Weight: 2028.16 g/mol
• Exact Mass: 2024.89
• IUPAC Name: 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate
• SMILES: C.C.C.C=C[C@@]1(C)CC(n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CCCCCOC(=O)Nc1ccc2ccc(Br)cc2n1.CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)CC(n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)cc2n1.CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1.Nc1ccc2ccc(Br)cc2n1
• InChI: InChI=1S/C32H40N6O4.C29H36N6O4.C17H22N4O2.C15H17BrN2O2.C9H7BrN2.3CH4/c1-5-6-7-16-40-30(39)37-25-11-10-21-9-8-20(17-23(21)36-25)12-14-32(4)18-24(26-27(32)42-31(2,3)41-26)38-15-13-22-28(33)34-19-35-29(22)38;1-3-4-5-14-39-28(38)34-23-9-8-19-7-6-18(15-21(19)33-23)10-12-29(2)16-22(24(36)25(29)37)35-13-11-20-26(30)31-17-32-27(20)35;1-5-17(4)8-11(12-13(17)23-16(2,3)22-12)21-7-6-10-14(18)19-9-20-15(10)21;1-2-3-4-9-20-15(19)18-14-8-6-11-5-7-12(16)10-13(11)17-14;10-7-3-1-6-2-4-9(11)12-8(6)5-7;;;/h8-11,13,15,17,19,24,26-27H,5-7,12,14,16,18H2,1-4H3,(H2,33,34,35)(H,36,37,39);6-9,11,13,15,17,22,24-25,36-37H,3-5,10,12,14,16H2,1-2H3,(H2,30,31,32)(H,33,34,38);5-7,9,11-13H,1,8H2,2-4H3,(H2,18,19,20);5-8,10H,2-4,9H2,1H3,(H,17,18,19);1-5H,(H2,11,12);3*1H4/t24?,26-,27-,32-;22-,24+,25+,29+;11?,12-,13-,17-;;;;;/m010...../s1
• InChIKey: XQPMNAUVJJVKID-JWZXRKNPSA-N
• XLogP: 22.91
• TPSA: 440.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.16
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate?

The IUPAC name of 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate (CID 165096817) is 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate.

What is the SMILES notation for 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate?

The canonical SMILES for 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate is C.C.C.C=C[C@@]1(C)CC(n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CCCCCOC(=O)Nc1ccc2ccc(Br)cc2n1.CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)CC(n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)cc2n1.CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1.Nc1ccc2ccc(Br)cc2n1.

What is the InChIKey of 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate?

The InChIKey is XQPMNAUVJJVKID-JWZXRKNPSA-N. The full InChI is InChI=1S/C32H40N6O4.C29H36N6O4.C17H22N4O2.C15H17BrN2O2.C9H7BrN2.3CH4/c1-5-6-7-16-40-30(39)37-25-11-10-21-9-8-20(17-23(21)36-25)12-14-32(4)18-24(26-27(32)42-31(2,3)41-26)38-15-13-22-28(33)34-19-35-29(22)38;1-3-4-5-14-39-28(38)34-23-9-8-19-7-6-18(15-21(19)33-23)10-12-29(2)16-22(24(36)25(29)37)35-13-11-20-26(30)31-17-32-27(20)35;1-5-17(4)8-11(12-13(17)23-16(2,3)22-12)21-7-6-10-14(18)19-9-20-15(10)21;1-2-3-4-9-20-15(19)18-14-8-6-11-5-7-12(16)10-13(11)17-14;10-7-3-1-6-2-4-9(11)12-8(6)5-7;;;/h8-11,13,15,17,19,24,26-27H,5-7,12,14,16,18H2,1-4H3,(H2,33,34,35)(H,36,37,39);6-9,11,13,15,17,22,24-25,36-37H,3-5,10,12,14,16H2,1-2H3,(H2,30,31,32)(H,33,34,38);5-7,9,11-13H,1,8H2,2-4H3,(H2,18,19,20);5-8,10H,2-4,9H2,1H3,(H,17,18,19);1-5H,(H2,11,12);3*1H4/t24?,26-,27-,32-;22-,24+,25+,29+;11?,12-,13-,17-;;;;;/m010...../s1.

What are the key properties of 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate?

7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate has a molecular weight of 2028.16 g/mol, XLogP of 22.91, 25 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,4R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine;7-bromoquinolin-2-amine;methane;pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate;pentyl N-[7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate;pentyl N-(7-bromoquinolin-2-yl)carbamate is sourced from PubChem (CID 165096817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).