4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

C23H23F3N8 — CID 53357317

IUPAC4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ccc(C(F)(F)F)cc5)nc4)n3n2)CC1
InChIInChI=1S/C23H23F3N8/c24-23(25,26)15-1-5-18(6-2-15)32-22-29-11-14(12-30-22)19-13-28-21-10-9-20(33-34(19)21)31-17-7-3-16(27)4-8-17/h1-2,5-6,9-13,16-17H,3-4,7-8,27H2,(H,31,33)(H,29,30,32)
InChIKeyMGYYOBBHCJKLSH-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.63
Rot. Bonds5

About 4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (PubChem CID 53357317) has the molecular formula C23H23F3N8 and a molecular weight of 468.49 g/mol. Its IUPAC name is 4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
PubChem CID53357317
Molecular FormulaC23H23F3N8
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ccc(C(F)(F)F)cc5)nc4)n3n2)CC1
InChIInChI=1S/C23H23F3N8/c24-23(25,26)15-1-5-18(6-2-15)32-22-29-11-14(12-30-22)19-13-28-21-10-9-20(33-34(19)21)31-17-7-3-16(27)4-8-17/h1-2,5-6,9-13,16-17H,3-4,7-8,27H2,(H,31,33)(H,29,30,32)
InChIKeyMGYYOBBHCJKLSH-UHFFFAOYSA-N
XLogP4.63
TPSA106.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (CID 53357317) is 4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ccc(C(F)(F)F)cc5)nc4)n3n2)CC1.
What is the InChIKey of 4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is MGYYOBBHCJKLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8/c24-23(25,26)15-1-5-18(6-2-15)32-22-29-11-14(12-30-22)19-13-28-21-10-9-20(33-34(19)21)31-17-7-3-16(27)4-8-17/h1-2,5-6,9-13,16-17H,3-4,7-8,27H2,(H,31,33)(H,29,30,32).
What are the key properties of 4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 468.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[2-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 53357317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).