6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine

C101H95ClF4N24O — CID 160641607

About 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine

6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine (PubChem CID 160641607) has the molecular formula C101H95ClF4N24O and a molecular weight of 1772.48 g/mol. Its IUPAC name is 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine
• PubChem CID: 160641607
• Molecular Formula: C101H95ClF4N24O
• Molecular Weight: 1772.48 g/mol
• Exact Mass: 1770.77
• IUPAC Name: 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine
• SMILES: [C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(NC2C3CCC(CC3)C2C)c(F)c1C.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(NC2C3CCC(CC3)C2C)c(F)c1-c1ccco1.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1-c1ccccc1.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccccc1
• InChI: InChI=1S/2C27H25FN6.C25H23FN6O.C22H22ClFN6/c2*1-15-16-8-10-18(11-9-16)23(15)33-27-22(28)21(17-6-4-3-5-7-17)25(29-2)24(34-27)19-13-31-26-20(19)12-30-14-32-26;1-13-14-5-7-15(8-6-14)21(13)31-25-20(26)19(18-4-3-9-33-18)23(27-2)22(32-25)16-11-29-24-17(16)10-28-12-30-24;1-10-12-4-6-13(7-5-12)17(10)27-22-16(24)11(2)18(25-3)20(28-22)19-15-8-14(23)9-26-21(15)30-29-19/h2*3-7,12-16,18,23H,8-11H2,1H3,(H,33,34)(H,30,31,32);3-4,9-15,21H,5-8H2,1H3,(H,31,32)(H,28,29,30);8-10,12-13,17H,4-7H2,1-2H3,(H,27,28)(H,26,29,30)/t2*15-,16?,18?,23+;;/m10../s1
• InChIKey: RJGBWDRNHQBJCY-JSDUPFSQSA-N
• XLogP: 25.34
• TPSA: 296.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1772.48
LogP ≤ 5	25.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine?

The IUPAC name of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine (CID 160641607) is 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine.

What is the SMILES notation for 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine?

The canonical SMILES for 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine is [C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(NC2C3CCC(CC3)C2C)c(F)c1C.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(NC2C3CCC(CC3)C2C)c(F)c1-c1ccco1.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1-c1ccccc1.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccccc1.

What is the InChIKey of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine?

The InChIKey is RJGBWDRNHQBJCY-JSDUPFSQSA-N. The full InChI is InChI=1S/2C27H25FN6.C25H23FN6O.C22H22ClFN6/c2*1-15-16-8-10-18(11-9-16)23(15)33-27-22(28)21(17-6-4-3-5-7-17)25(29-2)24(34-27)19-13-31-26-20(19)12-30-14-32-26;1-13-14-5-7-15(8-6-14)21(13)31-25-20(26)19(18-4-3-9-33-18)23(27-2)22(32-25)16-11-29-24-17(16)10-28-12-30-24;1-10-12-4-6-13(7-5-12)17(10)27-22-16(24)11(2)18(25-3)20(28-22)19-15-8-14(23)9-26-21(15)30-29-19/h2*3-7,12-16,18,23H,8-11H2,1H3,(H,33,34)(H,30,31,32);3-4,9-15,21H,5-8H2,1H3,(H,31,32)(H,28,29,30);8-10,12-13,17H,4-7H2,1-2H3,(H,27,28)(H,26,29,30)/t2*15-,16?,18?,23+;;/m10../s1.

What are the key properties of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine?

6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine has a molecular weight of 1772.48 g/mol, XLogP of 25.34, 15 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine is sourced from PubChem (CID 160641607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).