ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

C37H49FN8O4 — CID 71475835

IUPACethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N5O2.C16H18FN3O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h5,8-9H,1-4,6-7,10-17H2;3-9,19H,2,10,18H2,1H3,(H,20,21)
InChIKeyLOYHRDLQNURIOK-UHFFFAOYSA-N
MW688.85 g/mol
LogP5.68
Rot. Bonds11

About ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 71475835) has the molecular formula C37H49FN8O4 and a molecular weight of 688.85 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID71475835
Molecular FormulaC37H49FN8O4
Molecular Weight688.85 g/mol
Exact Mass688.39
IUPAC Nameethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N5O2.C16H18FN3O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h5,8-9H,1-4,6-7,10-17H2;3-9,19H,2,10,18H2,1H3,(H,20,21)
InChIKeyLOYHRDLQNURIOK-UHFFFAOYSA-N
XLogP5.68
TPSA146.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 71475835) is ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is LOYHRDLQNURIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.C16H18FN3O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h5,8-9H,1-4,6-7,10-17H2;3-9,19H,2,10,18H2,1H3,(H,20,21).
What are the key properties of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 688.85 g/mol, XLogP of 5.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 71475835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).