4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene

C52H67ClF4N12O3 — CID 176576912

About 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene

4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene (PubChem CID 176576912) has the molecular formula C52H67ClF4N12O3 and a molecular weight of 1019.63 g/mol. Its IUPAC name is 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene.

Molecular Properties

• Compound Name: 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene
• PubChem CID: 176576912
• Molecular Formula: C52H67ClF4N12O3
• Molecular Weight: 1019.63 g/mol
• Exact Mass: 1018.51
• IUPAC Name: 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene
• SMILES: Clc1ccccc1.Nc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(CN2CCN(CC3CCN(CC(=O)N4CCN(CCCNC(=O)C5(N)CCN(c6ncnc7[nH]ccc67)CC5)CC4)CC3)CC2)c1
• InChI: InChI=1S/C46H62F4N12O3.C6H5Cl/c47-39-4-2-34(26-38(39)46(48,49)50)31-65-40-5-3-36(51)27-35(40)29-60-20-18-59(19-21-60)28-33-7-14-58(15-8-33)30-41(63)61-24-22-57(23-25-61)13-1-11-54-44(64)45(52)9-16-62(17-10-45)43-37-6-12-53-42(37)55-32-56-43;7-6-4-2-1-3-5-6/h2-6,12,26-27,32-33H,1,7-11,13-25,28-31,51-52H2,(H,54,64)(H,53,55,56);1-5H
• InChIKey: KDWZMGPQSVBYAF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 168.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene?

The IUPAC name of 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene (CID 176576912) is 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene.

What is the SMILES notation for 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene?

The canonical SMILES for 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene is Clc1ccccc1.Nc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(CN2CCN(CC3CCN(CC(=O)N4CCN(CCCNC(=O)C5(N)CCN(c6ncnc7[nH]ccc67)CC5)CC4)CC3)CC2)c1.

What is the InChIKey of 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene?

The InChIKey is KDWZMGPQSVBYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62F4N12O3.C6H5Cl/c47-39-4-2-34(26-38(39)46(48,49)50)31-65-40-5-3-36(51)27-35(40)29-60-20-18-59(19-21-60)28-33-7-14-58(15-8-33)30-41(63)61-24-22-57(23-25-61)13-1-11-54-44(64)45(52)9-16-62(17-10-45)43-37-6-12-53-42(37)55-32-56-43;7-6-4-2-1-3-5-6/h2-6,12,26-27,32-33H,1,7-11,13-25,28-31,51-52H2,(H,54,64)(H,53,55,56);1-5H.

What are the key properties of 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene?

4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene has a molecular weight of 1019.63 g/mol, XLogP of 6.09, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[4-[2-[4-[[4-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;chlorobenzene is sourced from PubChem (CID 176576912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).