[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane

C86H101F3N24O3S — CID 159998329

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane (PubChem CID 159998329) has the molecular formula C86H101F3N24O3S and a molecular weight of 1607.98 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane.

Molecular Properties

• Compound Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane
• PubChem CID: 159998329
• Molecular Formula: C86H101F3N24O3S
• Molecular Weight: 1607.98 g/mol
• Exact Mass: 1606.82
• IUPAC Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane
• SMILES: Cc1cc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cn3)ncc2F)cc2c1nc1n2C(C)(C)CC1.Cc1cc(-c2nc(Nc3ccc(CN4CCN(C(=O)CO)CC4)cn3)ncc2F)cc2c1nc1n2C(C)(C)CC1.Cc1cc(-c2nc(Nc3ccc(N4CC[C@H](N(C)C)C4)cn3)ncc2F)cc2c1nc1n2C(C)(C)CC1.S
• InChI: InChI=1S/C29H33FN8O2.C29H33FN8O.C28H33FN8.H2S/c1-18-12-20(13-22-26(18)34-24-6-7-29(2,3)38(22)24)27-21(30)15-32-28(35-27)33-23-5-4-19(14-31-23)16-36-8-10-37(11-9-36)25(40)17-39;1-17-12-19(13-22-25(17)34-24-8-10-29(2,3)38(22)24)26-21(30)15-32-28(35-26)33-23-7-6-18(14-31-23)27(39)37-11-9-20(16-37)36(4)5;1-17-12-18(13-22-25(17)33-24-8-10-28(2,3)37(22)24)26-21(29)15-31-27(34-26)32-23-7-6-19(14-30-23)36-11-9-20(16-36)35(4)5;/h4-5,12-15,39H,6-11,16-17H2,1-3H3,(H,31,32,33,35);6-7,12-15,20H,8-11,16H2,1-5H3,(H,31,32,33,35);6-7,12-15,20H,8-11,16H2,1-5H3,(H,30,31,32,34);1H2/t;2*20-;/m.00./s1
• InChIKey: OHVJTSBTPJSCFS-QVWQITQPSA-N
• XLogP: 12.95
• TPSA: 279.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.98
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane?

The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane (CID 159998329) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane.

What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane?

The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane is Cc1cc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cn3)ncc2F)cc2c1nc1n2C(C)(C)CC1.Cc1cc(-c2nc(Nc3ccc(CN4CCN(C(=O)CO)CC4)cn3)ncc2F)cc2c1nc1n2C(C)(C)CC1.Cc1cc(-c2nc(Nc3ccc(N4CC[C@H](N(C)C)C4)cn3)ncc2F)cc2c1nc1n2C(C)(C)CC1.S.

What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane?

The InChIKey is OHVJTSBTPJSCFS-QVWQITQPSA-N. The full InChI is InChI=1S/C29H33FN8O2.C29H33FN8O.C28H33FN8.H2S/c1-18-12-20(13-22-26(18)34-24-6-7-29(2,3)38(22)24)27-21(30)15-32-28(35-27)33-23-5-4-19(14-31-23)16-36-8-10-37(11-9-36)25(40)17-39;1-17-12-19(13-22-25(17)34-24-8-10-29(2,3)38(22)24)26-21(30)15-32-28(35-26)33-23-7-6-18(14-31-23)27(39)37-11-9-20(16-37)36(4)5;1-17-12-18(13-22-25(17)33-24-8-10-28(2,3)37(22)24)26-21(29)15-31-27(34-26)32-23-7-6-19(14-30-23)36-11-9-20(16-36)35(4)5;/h4-5,12-15,39H,6-11,16-17H2,1-3H3,(H,31,32,33,35);6-7,12-15,20H,8-11,16H2,1-5H3,(H,31,32,33,35);6-7,12-15,20H,8-11,16H2,1-5H3,(H,30,31,32,34);1H2/t;2*20-;/m.00./s1.

What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane?

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane has a molecular weight of 1607.98 g/mol, XLogP of 12.95, 16 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;N-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[4-[[6-[[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone;sulfane is sourced from PubChem (CID 159998329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).