N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C₉₆H₉₆N₂₆O₄ — CID 158003436

About N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 158003436) has the molecular formula C₉₆H₉₆N₂₆O₄ and a molecular weight of 1678.00 g/mol. Its IUPAC name is N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 158003436
• Molecular Formula: C₉₆H₉₆N₂₆O₄
• Molecular Weight: 1678.00 g/mol
• Exact Mass: 1676.81
• IUPAC Name: N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncncc23)nc2c1ccn2-c1ccccc1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncncc23)nc2c1ccn2-c1ccccc1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncncc23)nc2occc12.O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncncc23)nc2occc12
• InChI: InChI=1S/2C27H27N7.C21H20N6O3.C21H22N6O/c2*1-16-17-7-9-18(10-8-17)23(16)31-25-20-11-12-34(19-5-3-2-4-6-19)27(20)33-26(32-25)22-14-29-24-21(22)13-28-15-30-24;28-21(29)15-10-1-3-11(4-2-10)16(15)25-18-12-5-6-30-20(12)27-19(26-18)14-8-23-17-13(14)7-22-9-24-17;1-11-12-2-4-13(5-3-12)17(11)25-19-14-6-7-28-21(14)27-20(26-19)16-9-23-18-15(16)8-22-10-24-18/h2*2-6,11-18,23H,7-10H2,1H3,(H,28,29,30)(H,31,32,33);5-11,15-16H,1-4H2,(H,28,29)(H,22,23,24)(H,25,26,27);6-13,17H,2-5H2,1H3,(H,22,23,24)(H,25,26,27)/t2*16-,17?,18?,23+;10?,11?,15-,16-;11-,12?,13?,17+/m1010/s1
• InChIKey: FDZSXWHACDXGTR-NTRSQEDUSA-N
• XLogP: 19.05
• TPSA: 390.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.00
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 158003436) is N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncncc23)nc2c1ccn2-c1ccccc1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncncc23)nc2c1ccn2-c1ccccc1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncncc23)nc2occc12.O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncncc23)nc2occc12.

What is the InChIKey of N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is FDZSXWHACDXGTR-NTRSQEDUSA-N. The full InChI is InChI=1S/2C27H27N7.C21H20N6O3.C21H22N6O/c2*1-16-17-7-9-18(10-8-17)23(16)31-25-20-11-12-34(19-5-3-2-4-6-19)27(20)33-26(32-25)22-14-29-24-21(22)13-28-15-30-24;28-21(29)15-10-1-3-11(4-2-10)16(15)25-18-12-5-6-30-20(12)27-19(26-18)14-8-23-17-13(14)7-22-9-24-17;1-11-12-2-4-13(5-3-12)17(11)25-19-14-6-7-28-21(14)27-20(26-19)16-9-23-18-15(16)8-22-10-24-18/h2*2-6,11-18,23H,7-10H2,1H3,(H,28,29,30)(H,31,32,33);5-11,15-16H,1-4H2,(H,28,29)(H,22,23,24)(H,25,26,27);6-13,17H,2-5H2,1H3,(H,22,23,24)(H,25,26,27)/t2*16-,17?,18?,23+;10?,11?,15-,16-;11-,12?,13?,17+/m1010/s1.

What are the key properties of N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 1678.00 g/mol, XLogP of 19.05, 15 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-amine;(2R,3R)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)furo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 158003436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158003436 — identifiers, structure, computed properties (public domain)

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