N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine

C60H68N18O2 — CID 144832637

About N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine

N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine (PubChem CID 144832637) has the molecular formula C60H68N18O2 and a molecular weight of 1073.33 g/mol. Its IUPAC name is N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine
• PubChem CID: 144832637
• Molecular Formula: C60H68N18O2
• Molecular Weight: 1073.33 g/mol
• Exact Mass: 1072.58
• IUPAC Name: N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine
• SMILES: CN1CCC[C@@H]1COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)C(C4C[C@@H](COc5ccc(Nc6ncnc(N7CCN(c8ncc(Cc9ccccc9)cn8)CC7)n6)cc5)N(C)C4)C3)n2)cc1
• InChI: InChI=1S/C60H68N18O2/c1-73-23-9-14-50(73)39-79-52-19-15-49(16-20-52)70-56-66-42-68-60(72-56)77-28-29-78(58-63-35-46(36-64-58)31-44-12-7-4-8-13-44)54(38-77)47-32-51(74(2)37-47)40-80-53-21-17-48(18-22-53)69-55-65-41-67-59(71-55)76-26-24-75(25-27-76)57-61-33-45(34-62-57)30-43-10-5-3-6-11-43/h3-8,10-13,15-22,33-36,41-42,47,50-51,54H,9,14,23-32,37-40H2,1-2H3,(H,65,67,69,71)(H,66,68,70,72)/t47?,50-,51+,54?/m1/s1
• InChIKey: UZQOQYCKKYQDLK-IQIUMQJWSA-N
• XLogP: 7.20
• TPSA: 190.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.33
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine?

The IUPAC name of N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine (CID 144832637) is N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine is CN1CCC[C@@H]1COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)C(C4C[C@@H](COc5ccc(Nc6ncnc(N7CCN(c8ncc(Cc9ccccc9)cn8)CC7)n6)cc5)N(C)C4)C3)n2)cc1.

What is the InChIKey of N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine?

The InChIKey is UZQOQYCKKYQDLK-IQIUMQJWSA-N. The full InChI is InChI=1S/C60H68N18O2/c1-73-23-9-14-50(73)39-79-52-19-15-49(16-20-52)70-56-66-42-68-60(72-56)77-28-29-78(58-63-35-46(36-64-58)31-44-12-7-4-8-13-44)54(38-77)47-32-51(74(2)37-47)40-80-53-21-17-48(18-22-53)69-55-65-41-67-59(71-55)76-26-24-75(25-27-76)57-61-33-45(34-62-57)30-43-10-5-3-6-11-43/h3-8,10-13,15-22,33-36,41-42,47,50-51,54H,9,14,23-32,37-40H2,1-2H3,(H,65,67,69,71)(H,66,68,70,72)/t47?,50-,51+,54?/m1/s1.

What are the key properties of N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine?

N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 1073.33 g/mol, XLogP of 7.20, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2S)-4-[1-(5-benzylpyrimidin-2-yl)-4-[4-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-2-yl]-1-methylpyrrolidin-2-yl]methoxy]phenyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 144832637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).