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

C27H28F3N7O2 — CID 69192122

IUPAC1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCCN1CCN(Cc2ccc(N(C(N)=O)c3ccc(Oc4ncnc5[nH]ccc45)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H28F3N7O2/c1-2-35-11-13-36(14-12-35)16-18-3-4-20(15-23(18)27(28,29)30)37(26(31)38)19-5-7-21(8-6-19)39-25-22-9-10-32-24(22)33-17-34-25/h3-10,15,17H,2,11-14,16H2,1H3,(H2,31,38)(H,32,33,34)
InChIKeySVPFSQJFPVAYOH-UHFFFAOYSA-N
MW539.56 g/mol
LogP5.12
Rot. Bonds7

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

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 69192122) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID69192122
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCCN1CCN(Cc2ccc(N(C(N)=O)c3ccc(Oc4ncnc5[nH]ccc45)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H28F3N7O2/c1-2-35-11-13-36(14-12-35)16-18-3-4-20(15-23(18)27(28,29)30)37(26(31)38)19-5-7-21(8-6-19)39-25-22-9-10-32-24(22)33-17-34-25/h3-10,15,17H,2,11-14,16H2,1H3,(H2,31,38)(H,32,33,34)
InChIKeySVPFSQJFPVAYOH-UHFFFAOYSA-N
XLogP5.12
TPSA103.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea (CID 69192122) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea is CCN1CCN(Cc2ccc(N(C(N)=O)c3ccc(Oc4ncnc5[nH]ccc45)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is SVPFSQJFPVAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-2-35-11-13-36(14-12-35)16-18-3-4-20(15-23(18)27(28,29)30)37(26(31)38)19-5-7-21(8-6-19)39-25-22-9-10-32-24(22)33-17-34-25/h3-10,15,17H,2,11-14,16H2,1H3,(H2,31,38)(H,32,33,34).
What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 539.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 69192122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).