2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol

C73H99Cl4F6N17O9S — CID 157436667

About 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol

2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol (PubChem CID 157436667) has the molecular formula C73H99Cl4F6N17O9S and a molecular weight of 1646.57 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol.

Molecular Properties

• Compound Name: 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol
• PubChem CID: 157436667
• Molecular Formula: C73H99Cl4F6N17O9S
• Molecular Weight: 1646.57 g/mol
• Exact Mass: 1643.62
• IUPAC Name: 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol
• SMILES: C=CC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CC(C)(C)[C@@H](CC(O)CO)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CC(O)CO)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CC=O)Nc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CC(O)CO)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H29F2N5O4S.2C12H19ClFN3O2.C12H17ClFN3.C11H15ClFN3O/c1-15-5-7-18(8-6-15)38(36,37)33-13-20(19-9-16(27)11-30-25(19)33)23-29-12-21(28)24(32-23)31-22(26(2,3)4)10-17(35)14-34;2*1-12(2,3)9(4-7(19)6-18)16-10-8(14)5-15-11(13)17-10;1-5-6-9(12(2,3)4)16-10-8(14)7-15-11(13)17-10;1-11(2,3)8(4-5-17)15-9-7(13)6-14-10(12)16-9/h5-9,11-13,17,22,34-35H,10,14H2,1-4H3,(H,29,31,32);2*5,7,9,18-19H,4,6H2,1-3H3,(H,15,16,17);5,7,9H,1,6H2,2-4H3,(H,15,16,17);5-6,8H,4H2,1-3H3,(H,14,15,16)/t17?,22-;2*7?,9-;9-;8-/m11111/s1
• InChIKey: BRENWGADSDUEER-PNVOHCCESA-N
• XLogP: 13.92
• TPSA: 379.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1646.57
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol?

The IUPAC name of 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol (CID 157436667) is 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol.

What is the SMILES notation for 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol?

The canonical SMILES for 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol is C=CC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CC(C)(C)[C@@H](CC(O)CO)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CC(O)CO)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CC=O)Nc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CC(O)CO)C(C)(C)C)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol?

The InChIKey is BRENWGADSDUEER-PNVOHCCESA-N. The full InChI is InChI=1S/C26H29F2N5O4S.2C12H19ClFN3O2.C12H17ClFN3.C11H15ClFN3O/c1-15-5-7-18(8-6-15)38(36,37)33-13-20(19-9-16(27)11-30-25(19)33)23-29-12-21(28)24(32-23)31-22(26(2,3)4)10-17(35)14-34;2*1-12(2,3)9(4-7(19)6-18)16-10-8(14)5-15-11(13)17-10;1-5-6-9(12(2,3)4)16-10-8(14)7-15-11(13)17-10;1-11(2,3)8(4-5-17)15-9-7(13)6-14-10(12)16-9/h5-9,11-13,17,22,34-35H,10,14H2,1-4H3,(H,29,31,32);2*5,7,9,18-19H,4,6H2,1-3H3,(H,15,16,17);5,7,9H,1,6H2,2-4H3,(H,15,16,17);5-6,8H,4H2,1-3H3,(H,14,15,16)/t17?,22-;2*7?,9-;9-;8-/m11111/s1.

What are the key properties of 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol?

2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol has a molecular weight of 1646.57 g/mol, XLogP of 13.92, 26 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3R)-2,2-dimethylhex-5-en-3-yl]-5-fluoropyrimidin-4-amine;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol);(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol is sourced from PubChem (CID 157436667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).