5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine

C93H95Cl4F2N21O3 — CID 160873002

IUPAC5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine
SMILESCC1C2CCC(CC2)C1Cc1cc(-c2ccco2)nc(-c2[nH]nc3ncc(Cl)cc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2ccco2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc2c1ccn2C.CC[C@@H](Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2ccco2)c1F)C(C)(C)C
InChIInChI=1S/C24H23ClFN5O.C24H24ClN5O.C23H25ClN6.C22H23ClFN5O/c1-12-13-4-6-14(7-5-13)16(12)10-18-20(26)22(19-3-2-8-32-19)29-24(28-18)21-17-9-15(25)11-27-23(17)31-30-21;1-13-14-4-6-15(7-5-14)18(13)10-17-11-20(21-3-2-8-31-21)28-24(27-17)22-19-9-16(25)12-26-23(19)30-29-22;1-12-13-3-5-14(6-4-13)17(12)10-19-16-7-8-30(2)23(16)27-22(26-19)20-18-9-15(24)11-25-21(18)29-28-20;1-5-12(22(2,3)4)9-15-17(24)19(16-7-6-8-30-16)27-21(26-15)18-14-10-13(23)11-25-20(14)29-28-18/h2-3,8-9,11-14,16H,4-7,10H2,1H3,(H,27,30,31);2-3,8-9,11-15,18H,4-7,10H2,1H3,(H,26,29,30);7-9,11-14,17H,3-6,10H2,1-2H3,(H,25,28,29);6-8,10-12H,5,9H2,1-4H3,(H,25,28,29)/t;;;12-/m...0/s1
InChIKeySLZVHVBKYQIUQS-MTINXTFISA-N
MW1734.73 g/mol
LogP23.28
Rot. Bonds16

About 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine

5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 160873002) has the molecular formula C93H95Cl4F2N21O3 and a molecular weight of 1734.73 g/mol. Its IUPAC name is 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine
PubChem CID160873002
Molecular FormulaC93H95Cl4F2N21O3
Molecular Weight1734.73 g/mol
Exact Mass1731.66
IUPAC Name5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine
SMILESCC1C2CCC(CC2)C1Cc1cc(-c2ccco2)nc(-c2[nH]nc3ncc(Cl)cc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2ccco2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc2c1ccn2C.CC[C@@H](Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2ccco2)c1F)C(C)(C)C
InChIInChI=1S/C24H23ClFN5O.C24H24ClN5O.C23H25ClN6.C22H23ClFN5O/c1-12-13-4-6-14(7-5-13)16(12)10-18-20(26)22(19-3-2-8-32-19)29-24(28-18)21-17-9-15(25)11-27-23(17)31-30-21;1-13-14-4-6-15(7-5-14)18(13)10-17-11-20(21-3-2-8-31-21)28-24(27-17)22-19-9-16(25)12-26-23(19)30-29-22;1-12-13-3-5-14(6-4-13)17(12)10-19-16-7-8-30(2)23(16)27-22(26-19)20-18-9-15(24)11-25-21(18)29-28-20;1-5-12(22(2,3)4)9-15-17(24)19(16-7-6-8-30-16)27-21(26-15)18-14-10-13(23)11-25-20(14)29-28-18/h2-3,8-9,11-14,16H,4-7,10H2,1H3,(H,27,30,31);2-3,8-9,11-15,18H,4-7,10H2,1H3,(H,26,29,30);7-9,11-14,17H,3-6,10H2,1-2H3,(H,25,28,29);6-8,10-12H,5,9H2,1-4H3,(H,25,28,29)/t;;;12-/m...0/s1
InChIKeySLZVHVBKYQIUQS-MTINXTFISA-N
XLogP23.28
TPSA313.75 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.73
LogP ≤ 523.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine (CID 160873002) is 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine is CC1C2CCC(CC2)C1Cc1cc(-c2ccco2)nc(-c2[nH]nc3ncc(Cl)cc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2ccco2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc2c1ccn2C.CC[C@@H](Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2ccco2)c1F)C(C)(C)C.
What is the InChIKey of 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is SLZVHVBKYQIUQS-MTINXTFISA-N. The full InChI is InChI=1S/C24H23ClFN5O.C24H24ClN5O.C23H25ClN6.C22H23ClFN5O/c1-12-13-4-6-14(7-5-13)16(12)10-18-20(26)22(19-3-2-8-32-19)29-24(28-18)21-17-9-15(25)11-27-23(17)31-30-21;1-13-14-4-6-15(7-5-14)18(13)10-17-11-20(21-3-2-8-31-21)28-24(27-17)22-19-9-16(25)12-26-23(19)30-29-22;1-12-13-3-5-14(6-4-13)17(12)10-19-16-7-8-30(2)23(16)27-22(26-19)20-18-9-15(24)11-25-21(18)29-28-20;1-5-12(22(2,3)4)9-15-17(24)19(16-7-6-8-30-16)27-21(26-15)18-14-10-13(23)11-25-20(14)29-28-18/h2-3,8-9,11-14,16H,4-7,10H2,1H3,(H,27,30,31);2-3,8-9,11-15,18H,4-7,10H2,1H3,(H,26,29,30);7-9,11-14,17H,3-6,10H2,1-2H3,(H,25,28,29);6-8,10-12H,5,9H2,1-4H3,(H,25,28,29)/t;;;12-/m...0/s1.
What are the key properties of 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine?
5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 1734.73 g/mol, XLogP of 23.28, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 160873002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).