2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine

C125H129F13N20S3 — CID 157110606

About 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine

2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine (PubChem CID 157110606) has the molecular formula C125H129F13N20S3 and a molecular weight of 2254.72 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine
• PubChem CID: 157110606
• Molecular Formula: C125H129F13N20S3
• Molecular Weight: 2254.72 g/mol
• Exact Mass: 2252.97
• IUPAC Name: 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(-c2cccs2)c1F.CC[C@@H](Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c1ccn2C(C)C)C(C)(C)C.CC[C@H](Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c1ccn2C(C)C)C(C)(C)C.C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(-c2cccs2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(-c2cccs2)c1F
• InChI: InChI=1S/3C25H23F3N4S.2C25H30F2N4/c3*1-12-13-4-6-14(7-5-13)21(12)30-25-20(28)23(19-3-2-8-33-19)31-24(32-25)17-11-29-22-16(17)9-15(26)10-18(22)27;2*1-7-15(25(4,5)6)10-21-17-8-9-31(14(2)3)24(17)30-23(29-21)19-13-28-22-18(19)11-16(26)12-20(22)27/h3*2-3,8-14,21,29H,4-7H2,1H3,(H,30,31,32);2*8-9,11-15,28H,7,10H2,1-6H3/t2*12-,13?,14?,21+;;2*15-/m10.10/s1
• InChIKey: AGUQRIMQYNPFAF-FACRQHQNSA-N
• XLogP: 35.13
• TPSA: 253.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.72
LogP ≤ 5	35.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine?

The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine (CID 157110606) is 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine.

What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine?

The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(-c2cccs2)c1F.CC[C@@H](Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c1ccn2C(C)C)C(C)(C)C.CC[C@H](Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c1ccn2C(C)C)C(C)(C)C.C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(-c2cccs2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(-c2cccs2)c1F.

What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine?

The InChIKey is AGUQRIMQYNPFAF-FACRQHQNSA-N. The full InChI is InChI=1S/3C25H23F3N4S.2C25H30F2N4/c3*1-12-13-4-6-14(7-5-13)21(12)30-25-20(28)23(19-3-2-8-33-19)31-24(32-25)17-11-29-22-16(17)9-15(26)10-18(22)27;2*1-7-15(25(4,5)6)10-21-17-8-9-31(14(2)3)24(17)30-23(29-21)19-13-28-22-18(19)11-16(26)12-20(22)27/h3*2-3,8-14,21,29H,4-7H2,1H3,(H,30,31,32);2*8-9,11-15,28H,7,10H2,1-6H3/t2*12-,13?,14?,21+;;2*15-/m10.10/s1.

What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine?

2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine has a molecular weight of 2254.72 g/mol, XLogP of 35.13, 22 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-difluoro-1H-indol-3-yl)-4-[(2S)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-4-[(2R)-2-ethyl-3,3-dimethylbutyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-thiophen-2-ylpyrimidin-4-amine is sourced from PubChem (CID 157110606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).