N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine

C53H62F2N12O2S2 — CID 91298900

About N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine

N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 91298900) has the molecular formula C53H62F2N12O2S2 and a molecular weight of 1001.29 g/mol. Its IUPAC name is N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 91298900
• Molecular Formula: C53H62F2N12O2S2
• Molecular Weight: 1001.29 g/mol
• Exact Mass: 1000.45
• IUPAC Name: N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine
• SMILES: Cc1cc2cc(F)ccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(N(C)CCN(C)C4CCN(Cc5cc6nc(-c7c[nH]c8c(F)cccc78)nc(N7CCOCC7)c6s5)CC4)CC3)cc2n1
• InChI: InChI=1S/C53H62F2N12O2S2/c1-34-27-35-28-36(54)7-8-46(35)67(34)53-58-45-30-40(71-49(45)52(60-53)66-21-25-69-26-22-66)33-64-15-11-38(12-16-64)62(3)18-17-61(2)37-9-13-63(14-10-37)32-39-29-44-48(70-39)51(65-19-23-68-24-20-65)59-50(57-44)42-31-56-47-41(42)5-4-6-43(47)55/h4-8,27-31,37-38,56H,9-26,32-33H2,1-3H3
• InChIKey: YRCUSXBRFGLFIJ-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.29
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine (CID 91298900) is N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine is Cc1cc2cc(F)ccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(N(C)CCN(C)C4CCN(Cc5cc6nc(-c7c[nH]c8c(F)cccc78)nc(N7CCOCC7)c6s5)CC4)CC3)cc2n1.

What is the InChIKey of N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine?

The InChIKey is YRCUSXBRFGLFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62F2N12O2S2/c1-34-27-35-28-36(54)7-8-46(35)67(34)53-58-45-30-40(71-49(45)52(60-53)66-21-25-69-26-22-66)33-64-15-11-38(12-16-64)62(3)18-17-61(2)37-9-13-63(14-10-37)32-39-29-44-48(70-39)51(65-19-23-68-24-20-65)59-50(57-44)42-31-56-47-41(42)5-4-6-43(47)55/h4-8,27-31,37-38,56H,9-26,32-33H2,1-3H3.

What are the key properties of N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine?

N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 1001.29 g/mol, XLogP of 8.54, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 91298900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).