1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C47H40F6N12O4 — CID 87589046

IUPAC1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCN(Cc2ccc(N(C(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)cc3)N(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccc(Oc4ncnc5[nH]ccc45)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C47H40F6N12O4/c1-2-62-20-22-63(23-21-62)26-29-6-9-34(25-39(29)47(51,52)53)65(44(66)60-31-7-12-35(13-8-31)68-42-37-16-18-54-40(37)56-27-58-42)64(45(67)61-32-5-3-4-30(24-32)46(48,49)50)33-10-14-36(15-11-33)69-43-38-17-19-55-41(38)57-28-59-43/h3-19,24-25,27-28H,2,20-23,26H2,1H3,(H,60,66)(H,61,67)(H,54,56,58)(H,55,57,59)
InChIKeyDDIFGXSRJGKBDF-UHFFFAOYSA-N
MW950.90 g/mol
LogP10.68
Rot. Bonds11

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 87589046) has the molecular formula C47H40F6N12O4 and a molecular weight of 950.90 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID87589046
Molecular FormulaC47H40F6N12O4
Molecular Weight950.90 g/mol
Exact Mass950.32
IUPAC Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCN(Cc2ccc(N(C(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)cc3)N(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccc(Oc4ncnc5[nH]ccc45)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C47H40F6N12O4/c1-2-62-20-22-63(23-21-62)26-29-6-9-34(25-39(29)47(51,52)53)65(44(66)60-31-7-12-35(13-8-31)68-42-37-16-18-54-40(37)56-27-58-42)64(45(67)61-32-5-3-4-30(24-32)46(48,49)50)33-10-14-36(15-11-33)69-43-38-17-19-55-41(38)57-28-59-43/h3-19,24-25,27-28H,2,20-23,26H2,1H3,(H,60,66)(H,61,67)(H,54,56,58)(H,55,57,59)
InChIKeyDDIFGXSRJGKBDF-UHFFFAOYSA-N
XLogP10.68
TPSA172.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.90
LogP ≤ 510.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 87589046) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCN1CCN(Cc2ccc(N(C(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)cc3)N(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccc(Oc4ncnc5[nH]ccc45)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DDIFGXSRJGKBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F6N12O4/c1-2-62-20-22-63(23-21-62)26-29-6-9-34(25-39(29)47(51,52)53)65(44(66)60-31-7-12-35(13-8-31)68-42-37-16-18-54-40(37)56-27-58-42)64(45(67)61-32-5-3-4-30(24-32)46(48,49)50)33-10-14-36(15-11-33)69-43-38-17-19-55-41(38)57-28-59-43/h3-19,24-25,27-28H,2,20-23,26H2,1H3,(H,60,66)(H,61,67)(H,54,56,58)(H,55,57,59).
What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 950.90 g/mol, XLogP of 10.68, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87589046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).