1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C29H33F6N7O5 — CID 87750392

IUPAC1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CC[N+]([O-])(C(C)C)CC4)c(C(F)(F)F)c3)cc2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32F3N7O3.C2HF3O2/c1-18(2)37(39)12-10-36(11-13-37)16-19-4-5-21(14-23(19)27(28,29)30)35-26(38)34-20-6-8-22(9-7-20)40-25-15-24(31-3)32-17-33-25;3-2(4,5)1(6)7/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,31,32,33)(H2,34,35,38);(H,6,7)
InChIKeyLSNVEFJBLICHHL-UHFFFAOYSA-N
MW673.62 g/mol
LogP6.15
Rot. Bonds8

About 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 87750392) has the molecular formula C29H33F6N7O5 and a molecular weight of 673.62 g/mol. Its IUPAC name is 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID87750392
Molecular FormulaC29H33F6N7O5
Molecular Weight673.62 g/mol
Exact Mass673.24
IUPAC Name1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CC[N+]([O-])(C(C)C)CC4)c(C(F)(F)F)c3)cc2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32F3N7O3.C2HF3O2/c1-18(2)37(39)12-10-36(11-13-37)16-19-4-5-21(14-23(19)27(28,29)30)35-26(38)34-20-6-8-22(9-7-20)40-25-15-24(31-3)32-17-33-25;3-2(4,5)1(6)7/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,31,32,33)(H2,34,35,38);(H,6,7)
InChIKeyLSNVEFJBLICHHL-UHFFFAOYSA-N
XLogP6.15
TPSA151.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.62
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 87750392) is 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is CNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CC[N+]([O-])(C(C)C)CC4)c(C(F)(F)F)c3)cc2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is LSNVEFJBLICHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3.C2HF3O2/c1-18(2)37(39)12-10-36(11-13-37)16-19-4-5-21(14-23(19)27(28,29)30)35-26(38)34-20-6-8-22(9-7-20)40-25-15-24(31-3)32-17-33-25;3-2(4,5)1(6)7/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,31,32,33)(H2,34,35,38);(H,6,7).
What are the key properties of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 673.62 g/mol, XLogP of 6.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87750392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).