N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide

C43H32F6N12O5 — CID 123798823

IUPACN-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESO=C(Nc1ccnc(OCCCc2cc(-c3ccccc3C(F)(F)F)nn3c(C(=O)Nc4ccnc(OC5CCOC5)n4)cnc23)n1)c1cnc2ccc(-c3ccccc3C(F)(F)F)nn12
InChIInChI=1S/C43H32F6N12O5/c44-42(45,46)28-9-3-1-7-26(28)30-11-12-36-52-21-32(60(36)58-30)38(62)54-34-13-16-50-40(56-34)65-18-5-6-24-20-31(27-8-2-4-10-29(27)43(47,48)49)59-61-33(22-53-37(24)61)39(63)55-35-14-17-51-41(57-35)66-25-15-19-64-23-25/h1-4,7-14,16-17,20-22,25H,5-6,15,18-19,23H2,(H,50,54,56,62)(H,51,55,57,63)
InChIKeyQTAIOTICJUYTPG-UHFFFAOYSA-N
MW910.80 g/mol
LogP7.41
Rot. Bonds13

About N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 123798823) has the molecular formula C43H32F6N12O5 and a molecular weight of 910.80 g/mol. Its IUPAC name is N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID123798823
Molecular FormulaC43H32F6N12O5
Molecular Weight910.80 g/mol
Exact Mass910.25
IUPAC NameN-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESO=C(Nc1ccnc(OCCCc2cc(-c3ccccc3C(F)(F)F)nn3c(C(=O)Nc4ccnc(OC5CCOC5)n4)cnc23)n1)c1cnc2ccc(-c3ccccc3C(F)(F)F)nn12
InChIInChI=1S/C43H32F6N12O5/c44-42(45,46)28-9-3-1-7-26(28)30-11-12-36-52-21-32(60(36)58-30)38(62)54-34-13-16-50-40(56-34)65-18-5-6-24-20-31(27-8-2-4-10-29(27)43(47,48)49)59-61-33(22-53-37(24)61)39(63)55-35-14-17-51-41(57-35)66-25-15-19-64-23-25/h1-4,7-14,16-17,20-22,25H,5-6,15,18-19,23H2,(H,50,54,56,62)(H,51,55,57,63)
InChIKeyQTAIOTICJUYTPG-UHFFFAOYSA-N
XLogP7.41
TPSA197.83 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.80
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 123798823) is N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide is O=C(Nc1ccnc(OCCCc2cc(-c3ccccc3C(F)(F)F)nn3c(C(=O)Nc4ccnc(OC5CCOC5)n4)cnc23)n1)c1cnc2ccc(-c3ccccc3C(F)(F)F)nn12.
What is the InChIKey of N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is QTAIOTICJUYTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F6N12O5/c44-42(45,46)28-9-3-1-7-26(28)30-11-12-36-52-21-32(60(36)58-30)38(62)54-34-13-16-50-40(56-34)65-18-5-6-24-20-31(27-8-2-4-10-29(27)43(47,48)49)59-61-33(22-53-37(24)61)39(63)55-35-14-17-51-41(57-35)66-25-15-19-64-23-25/h1-4,7-14,16-17,20-22,25H,5-6,15,18-19,23H2,(H,50,54,56,62)(H,51,55,57,63).
What are the key properties of N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 910.80 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 123798823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).