1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea

C54H60F2N8O6 — CID 138460233

IUPAC1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea
SMILESCOc1ccc(CN2CCN(Cc3cc(N)c(OC)c(-c4ccc(NC(=O)N(C(=O)Nc5cccc(F)c5)c5cc(CN6CCN(Cc7ccc(OC)cc7)CC6)ccc5OC)cc4F)c3)CC2)cc1
InChIInChI=1S/C54H60F2N8O6/c1-67-44-14-8-37(9-15-44)33-60-20-24-62(25-21-60)35-39-12-19-51(69-3)50(30-39)64(53(65)58-42-7-5-6-41(55)31-42)54(66)59-43-13-18-46(48(56)32-43)47-28-40(29-49(57)52(47)70-4)36-63-26-22-61(23-27-63)34-38-10-16-45(68-2)17-11-38/h5-19,28-32H,20-27,33-36,57H2,1-4H3,(H,58,65)(H,59,66)
InChIKeyUQFIDUPNHJQPHI-UHFFFAOYSA-N
MW955.12 g/mol
LogP9.15
Rot. Bonds16

About 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea

1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea (PubChem CID 138460233) has the molecular formula C54H60F2N8O6 and a molecular weight of 955.12 g/mol. Its IUPAC name is 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea
PubChem CID138460233
Molecular FormulaC54H60F2N8O6
Molecular Weight955.12 g/mol
Exact Mass954.46
IUPAC Name1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea
SMILESCOc1ccc(CN2CCN(Cc3cc(N)c(OC)c(-c4ccc(NC(=O)N(C(=O)Nc5cccc(F)c5)c5cc(CN6CCN(Cc7ccc(OC)cc7)CC6)ccc5OC)cc4F)c3)CC2)cc1
InChIInChI=1S/C54H60F2N8O6/c1-67-44-14-8-37(9-15-44)33-60-20-24-62(25-21-60)35-39-12-19-51(69-3)50(30-39)64(53(65)58-42-7-5-6-41(55)31-42)54(66)59-43-13-18-46(48(56)32-43)47-28-40(29-49(57)52(47)70-4)36-63-26-22-61(23-27-63)34-38-10-16-45(68-2)17-11-38/h5-19,28-32H,20-27,33-36,57H2,1-4H3,(H,58,65)(H,59,66)
InChIKeyUQFIDUPNHJQPHI-UHFFFAOYSA-N
XLogP9.15
TPSA137.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.12
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea?
The IUPAC name of 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea (CID 138460233) is 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea is COc1ccc(CN2CCN(Cc3cc(N)c(OC)c(-c4ccc(NC(=O)N(C(=O)Nc5cccc(F)c5)c5cc(CN6CCN(Cc7ccc(OC)cc7)CC6)ccc5OC)cc4F)c3)CC2)cc1.
What is the InChIKey of 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea?
The InChIKey is UQFIDUPNHJQPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60F2N8O6/c1-67-44-14-8-37(9-15-44)33-60-20-24-62(25-21-60)35-39-12-19-51(69-3)50(30-39)64(53(65)58-42-7-5-6-41(55)31-42)54(66)59-43-13-18-46(48(56)32-43)47-28-40(29-49(57)52(47)70-4)36-63-26-22-61(23-27-63)34-38-10-16-45(68-2)17-11-38/h5-19,28-32H,20-27,33-36,57H2,1-4H3,(H,58,65)(H,59,66).
What are the key properties of 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea?
1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea has a molecular weight of 955.12 g/mol, XLogP of 9.15, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 138460233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).