N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide

C83H89F6N23O6 — CID 162587109

About N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide

N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide (PubChem CID 162587109) has the molecular formula C83H89F6N23O6 and a molecular weight of 1618.77 g/mol. Its IUPAC name is N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• PubChem CID: 162587109
• Molecular Formula: C83H89F6N23O6
• Molecular Weight: 1618.77 g/mol
• Exact Mass: 1617.73
• IUPAC Name: N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• SMILES: COc1ccc(NC(=O)c2ccc(CN3C=NC(Nc4cc(C(=O)NCc5cccc(C(C)(C)C)c5)ccc4C)=C4N=C(N(C)CCN(C)C)N=CC43)c(NC3=C4N=C(N5CCOCC5)N=CC4N(Cc4ccc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)cc4Nc4ncnc5cnc(N6CCN(C)CC6)nc45)C=N3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C83H89F6N23O6/c1-49-14-15-51(75(113)90-40-50-12-11-13-56(34-50)81(2,3)4)35-61(49)100-73-70-65(42-92-78(104-70)108(8)27-24-106(5)6)111(47-96-73)45-55-19-17-53(77(115)99-58-21-23-68(117-10)60(39-58)83(87,88)89)37-63(55)102-74-71-66(43-93-80(105-71)110-30-32-118-33-31-110)112(48-97-74)44-54-18-16-52(76(114)98-57-20-22-67(116-9)59(38-57)82(84,85)86)36-62(54)101-72-69-64(94-46-95-72)41-91-79(103-69)109-28-25-107(7)26-29-109/h11-23,34-39,41-43,46-48,65-66,100,102H,24-33,40,44-45H2,1-10H3,(H,90,113)(H,98,114)(H,99,115)(H,94,95,101)
• InChIKey: CRQMBBOZCDCPPO-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 299.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1618.77
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The IUPAC name of N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide (CID 162587109) is N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(CN3C=NC(Nc4cc(C(=O)NCc5cccc(C(C)(C)C)c5)ccc4C)=C4N=C(N(C)CCN(C)C)N=CC43)c(NC3=C4N=C(N5CCOCC5)N=CC4N(Cc4ccc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)cc4Nc4ncnc5cnc(N6CCN(C)CC6)nc45)C=N3)c2)cc1C(F)(F)F.

What is the InChIKey of N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The InChIKey is CRQMBBOZCDCPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H89F6N23O6/c1-49-14-15-51(75(113)90-40-50-12-11-13-56(34-50)81(2,3)4)35-61(49)100-73-70-65(42-92-78(104-70)108(8)27-24-106(5)6)111(47-96-73)45-55-19-17-53(77(115)99-58-21-23-68(117-10)60(39-58)83(87,88)89)37-63(55)102-74-71-66(43-93-80(105-71)110-30-32-118-33-31-110)112(48-97-74)44-54-18-16-52(76(114)98-57-20-22-67(116-9)59(38-57)82(84,85)86)36-62(54)101-72-69-64(94-46-95-72)41-91-79(103-69)109-28-25-107(7)26-29-109/h11-23,34-39,41-43,46-48,65-66,100,102H,24-33,40,44-45H2,1-10H3,(H,90,113)(H,98,114)(H,99,115)(H,94,95,101).

What are the key properties of N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide has a molecular weight of 1618.77 g/mol, XLogP of 11.70, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-yl-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 162587109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).