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

C47H42F6N12O4 — CID 87589045

IUPAC1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)cc3)cc2C(F)(F)F)CC1.O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N7O2.C20H14F3N5O2/c1-2-36-11-13-37(14-12-36)16-18-3-4-20(15-23(18)27(28,29)30)35-26(38)34-19-5-7-21(8-6-19)39-25-22-9-10-31-24(22)32-17-33-25;21-20(22,23)12-2-1-3-14(10-12)28-19(29)27-13-4-6-15(7-5-13)30-18-16-8-9-24-17(16)25-11-26-18/h3-10,15,17H,2,11-14,16H2,1H3,(H,31,32,33)(H2,34,35,38);1-11H,(H,24,25,26)(H2,27,28,29)
InChIKeyLELIJYSFZUPZDY-UHFFFAOYSA-N
MW952.92 g/mol
LogP10.96
Rot. Bonds11

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

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 87589045) has the molecular formula C47H42F6N12O4 and a molecular weight of 952.92 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;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]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID87589045
Molecular FormulaC47H42F6N12O4
Molecular Weight952.92 g/mol
Exact Mass952.34
IUPAC Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)cc3)cc2C(F)(F)F)CC1.O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N7O2.C20H14F3N5O2/c1-2-36-11-13-37(14-12-36)16-18-3-4-20(15-23(18)27(28,29)30)35-26(38)34-19-5-7-21(8-6-19)39-25-22-9-10-31-24(22)32-17-33-25;21-20(22,23)12-2-1-3-14(10-12)28-19(29)27-13-4-6-15(7-5-13)30-18-16-8-9-24-17(16)25-11-26-18/h3-10,15,17H,2,11-14,16H2,1H3,(H,31,32,33)(H2,34,35,38);1-11H,(H,24,25,26)(H2,27,28,29)
InChIKeyLELIJYSFZUPZDY-UHFFFAOYSA-N
XLogP10.96
TPSA190.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.92
LogP ≤ 510.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;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]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;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]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 87589045) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;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]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;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]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncnc5[nH]ccc45)cc3)cc2C(F)(F)F)CC1.O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LELIJYSFZUPZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2.C20H14F3N5O2/c1-2-36-11-13-37(14-12-36)16-18-3-4-20(15-23(18)27(28,29)30)35-26(38)34-19-5-7-21(8-6-19)39-25-22-9-10-31-24(22)32-17-33-25;21-20(22,23)12-2-1-3-14(10-12)28-19(29)27-13-4-6-15(7-5-13)30-18-16-8-9-24-17(16)25-11-26-18/h3-10,15,17H,2,11-14,16H2,1H3,(H,31,32,33)(H2,34,35,38);1-11H,(H,24,25,26)(H2,27,28,29).
What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 952.92 g/mol, XLogP of 10.96, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87589045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).