4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one

C46H57ClF4N10O3 — CID 176576250

About 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one

4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one (PubChem CID 176576250) has the molecular formula C46H57ClF4N10O3 and a molecular weight of 909.47 g/mol. Its IUPAC name is 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one.

Molecular Properties

• Compound Name: 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one
• PubChem CID: 176576250
• Molecular Formula: C46H57ClF4N10O3
• Molecular Weight: 909.47 g/mol
• Exact Mass: 908.42
• IUPAC Name: 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one
• SMILES: CCN1CCN(C(=O)CCCCCNCc2cc(N)ccc2OCc2ccc(F)c(C(F)(F)F)c2)CC1.NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C27H36F4N4O2.C19H21ClN6O/c1-2-34-12-14-35(15-13-34)26(36)6-4-3-5-11-33-18-21-17-22(32)8-10-25(21)37-19-20-7-9-24(28)23(16-20)27(29,30)31;20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h7-10,16-17,33H,2-6,11-15,18-19,32H2,1H3;1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
• InChIKey: COZDKNLQJFBIAT-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 170.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.47
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one?

The IUPAC name of 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one (CID 176576250) is 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one.

What is the SMILES notation for 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one?

The canonical SMILES for 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one is CCN1CCN(C(=O)CCCCCNCc2cc(N)ccc2OCc2ccc(F)c(C(F)(F)F)c2)CC1.NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one?

The InChIKey is COZDKNLQJFBIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F4N4O2.C19H21ClN6O/c1-2-34-12-14-35(15-13-34)26(36)6-4-3-5-11-33-18-21-17-22(32)8-10-25(21)37-19-20-7-9-24(28)23(16-20)27(29,30)31;20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h7-10,16-17,33H,2-6,11-15,18-19,32H2,1H3;1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25).

What are the key properties of 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one?

4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one has a molecular weight of 909.47 g/mol, XLogP of 7.05, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;6-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-1-(4-ethylpiperazin-1-yl)hexan-1-one is sourced from PubChem (CID 176576250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).