N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile

C79H82F8N26O5S — CID 158553821

About N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile

N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile (PubChem CID 158553821) has the molecular formula C79H82F8N26O5S and a molecular weight of 1659.75 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile
• PubChem CID: 158553821
• Molecular Formula: C79H82F8N26O5S
• Molecular Weight: 1659.75 g/mol
• Exact Mass: 1658.66
• IUPAC Name: N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile
• SMILES: CC(C)(C)C(CC#N)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)C(CC(N)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)C(Cc1nn[nH]n1)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C25H25F2N5O4S.C18H19F2N9.C18H20F2N6O.C18H18F2N6/c1-14-5-7-16(8-6-14)37(35,36)32-13-18(17-9-15(26)11-29-24(17)32)22-28-12-19(27)23(31-22)30-20(10-21(33)34)25(2,3)4;1-18(2,3)13(5-14-26-28-29-27-14)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15;1-18(2,3)13(5-14(21)27)25-17-12(20)8-24-16(26-17)11-7-23-15-10(11)4-9(19)6-22-15;1-18(2,3)14(4-5-21)25-17-13(20)9-24-16(26-17)12-8-23-15-11(12)6-10(19)7-22-15/h5-9,11-13,20H,10H2,1-4H3,(H,33,34)(H,28,30,31);4,6-8,13H,5H2,1-3H3,(H,21,22)(H,23,24,25)(H,26,27,28,29);4,6-8,13H,5H2,1-3H3,(H2,21,27)(H,22,23)(H,24,25,26);6-9,14H,4H2,1-3H3,(H,22,23)(H,24,25,26)
• InChIKey: HQARNHRDBKFPQJ-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 447.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1659.75
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

The IUPAC name of N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile (CID 158553821) is N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile.

What is the SMILES notation for N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

The canonical SMILES for N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile is CC(C)(C)C(CC#N)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)C(CC(N)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)C(Cc1nn[nH]n1)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

The InChIKey is HQARNHRDBKFPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4S.C18H19F2N9.C18H20F2N6O.C18H18F2N6/c1-14-5-7-16(8-6-14)37(35,36)32-13-18(17-9-15(26)11-29-24(17)32)22-28-12-19(27)23(31-22)30-20(10-21(33)34)25(2,3)4;1-18(2,3)13(5-14-26-28-29-27-14)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15;1-18(2,3)13(5-14(21)27)25-17-12(20)8-24-16(26-17)11-7-23-15-10(11)4-9(19)6-22-15;1-18(2,3)14(4-5-21)25-17-13(20)9-24-16(26-17)12-8-23-15-11(12)6-10(19)7-22-15/h5-9,11-13,20H,10H2,1-4H3,(H,33,34)(H,28,30,31);4,6-8,13H,5H2,1-3H3,(H,21,22)(H,23,24,25)(H,26,27,28,29);4,6-8,13H,5H2,1-3H3,(H2,21,27)(H,22,23)(H,24,25,26);6-9,14H,4H2,1-3H3,(H,22,23)(H,24,25,26).

What are the key properties of N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile has a molecular weight of 1659.75 g/mol, XLogP of 14.54, 21 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 158553821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).