2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide

C52H69ClFN13O3S — CID 176911003

About 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide

2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide (PubChem CID 176911003) has the molecular formula C52H69ClFN13O3S and a molecular weight of 1010.73 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide
• PubChem CID: 176911003
• Molecular Formula: C52H69ClFN13O3S
• Molecular Weight: 1010.73 g/mol
• Exact Mass: 1009.50
• IUPAC Name: 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CC(=O)NCCCCCCCCN4CCN(c5cc(N[C@@H]6CCCN(c7cccc(F)c7)C6)ncn5)CC4)CC3)cc2)ncc1Cl
• InChI: InChI=1S/C52H69ClFN13O3S/c1-39(2)71(69,70)47-17-8-7-16-46(47)61-51-45(53)35-56-52(62-51)60-41-18-20-43(21-19-41)65-29-27-64(28-30-65)37-50(68)55-22-9-5-3-4-6-10-23-63-25-31-66(32-26-63)49-34-48(57-38-58-49)59-42-14-12-24-67(36-42)44-15-11-13-40(54)33-44/h7-8,11,13,15-21,33-35,38-39,42H,3-6,9-10,12,14,22-32,36-37H2,1-2H3,(H,55,68)(H,57,58,59)(H2,56,60,61,62)/t42-/m1/s1
• InChIKey: KXYROXILRNCPNA-HUESYALOSA-N
• XLogP: 8.21
• TPSA: 167.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.73
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide?

The IUPAC name of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide (CID 176911003) is 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide.

What is the SMILES notation for 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide?

The canonical SMILES for 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CC(=O)NCCCCCCCCN4CCN(c5cc(N[C@@H]6CCCN(c7cccc(F)c7)C6)ncn5)CC4)CC3)cc2)ncc1Cl.

What is the InChIKey of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide?

The InChIKey is KXYROXILRNCPNA-HUESYALOSA-N. The full InChI is InChI=1S/C52H69ClFN13O3S/c1-39(2)71(69,70)47-17-8-7-16-46(47)61-51-45(53)35-56-52(62-51)60-41-18-20-43(21-19-41)65-29-27-64(28-30-65)37-50(68)55-22-9-5-3-4-6-10-23-63-25-31-66(32-26-63)49-34-48(57-38-58-49)59-42-14-12-24-67(36-42)44-15-11-13-40(54)33-44/h7-8,11,13,15-21,33-35,38-39,42H,3-6,9-10,12,14,22-32,36-37H2,1-2H3,(H,55,68)(H,57,58,59)(H2,56,60,61,62)/t42-/m1/s1.

What are the key properties of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide?

2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide has a molecular weight of 1010.73 g/mol, XLogP of 8.21, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide is sourced from PubChem (CID 176911003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).