3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C58H60F6N20O3 — CID 91286433

About 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 91286433) has the molecular formula C58H60F6N20O3 and a molecular weight of 1199.24 g/mol. Its IUPAC name is 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 91286433
• Molecular Formula: C58H60F6N20O3
• Molecular Weight: 1199.24 g/mol
• Exact Mass: 1198.51
• IUPAC Name: 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2c(NCc3ccc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)cc3Nc3ncnc4c(N)nc(N5CCCOCC5)nc34)nc(N3CCN(C)CC3)nc12
• InChI: InChI=1S/C58H60F6N20O3/c1-33-7-8-34(53(85)72-39-12-11-36(29-65)42(28-39)58(62,63)64)23-43(33)74-52-48-46(69-32-71-52)50(79-56(77-48)84-18-15-81(4)16-19-84)67-30-37-10-9-35(54(86)73-40-25-38(57(59,60)61)26-41(27-40)82(5)17-14-80(2)3)24-44(37)75-51-47-45(68-31-70-51)49(66)78-55(76-47)83-13-6-21-87-22-20-83/h7-12,23-28,31-32H,6,13-22,30H2,1-5H3,(H,72,85)(H,73,86)(H2,66,76,78)(H,67,77,79)(H,68,70,75)(H,69,71,74)
• InChIKey: PIYQHVXOLPRSIM-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 272.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1199.24
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 91286433) is 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2c(NCc3ccc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)cc3Nc3ncnc4c(N)nc(N5CCCOCC5)nc34)nc(N3CCN(C)CC3)nc12.

What is the InChIKey of 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is PIYQHVXOLPRSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60F6N20O3/c1-33-7-8-34(53(85)72-39-12-11-36(29-65)42(28-39)58(62,63)64)23-43(33)74-52-48-46(69-32-71-52)50(79-56(77-48)84-18-15-81(4)16-19-84)67-30-37-10-9-35(54(86)73-40-25-38(57(59,60)61)26-41(27-40)82(5)17-14-80(2)3)24-44(37)75-51-47-45(68-31-70-51)49(66)78-55(76-47)83-13-6-21-87-22-20-83/h7-12,23-28,31-32H,6,13-22,30H2,1-5H3,(H,72,85)(H,73,86)(H2,66,76,78)(H,67,77,79)(H,68,70,75)(H,69,71,74).

What are the key properties of 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1199.24 g/mol, XLogP of 8.53, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-[[4-amino-2-(1,4-oxazepan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methylamino]-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 91286433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).