1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C26H30F3N9O2 — CID 90368081

IUPAC1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H30F3N9O2/c1-17(24(39)37-8-6-36(2)7-9-37)31-13-20(12-30)19-11-23-32-15-22(38(23)34-14-19)18-4-3-5-21(10-18)35-25(40)33-16-26(27,28)29/h3-5,10-15,17H,6-9,16,30H2,1-2H3,(H2,33,35,40)/b20-12+,31-13+
InChIKeyRXMPJMUIHCSMDU-QQTGQYBBSA-N
MW557.58 g/mol
LogP2.61
Rot. Bonds7

About 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 90368081) has the molecular formula C26H30F3N9O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID90368081
Molecular FormulaC26H30F3N9O2
Molecular Weight557.58 g/mol
Exact Mass557.25
IUPAC Name1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H30F3N9O2/c1-17(24(39)37-8-6-36(2)7-9-37)31-13-20(12-30)19-11-23-32-15-22(38(23)34-14-19)18-4-3-5-21(10-18)35-25(40)33-16-26(27,28)29/h3-5,10-15,17H,6-9,16,30H2,1-2H3,(H2,33,35,40)/b20-12+,31-13+
InChIKeyRXMPJMUIHCSMDU-QQTGQYBBSA-N
XLogP2.61
TPSA133.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 90368081) is 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RXMPJMUIHCSMDU-QQTGQYBBSA-N. The full InChI is InChI=1S/C26H30F3N9O2/c1-17(24(39)37-8-6-36(2)7-9-37)31-13-20(12-30)19-11-23-32-15-22(38(23)34-14-19)18-4-3-5-21(10-18)35-25(40)33-16-26(27,28)29/h3-5,10-15,17H,6-9,16,30H2,1-2H3,(H2,33,35,40)/b20-12+,31-13+.
What are the key properties of 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 557.58 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(Z)-1-amino-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 90368081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).