1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea

C50H54ClF4N13O3 — CID 155220301

IUPAC1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCCN1CCN(Cc2ccc(N(C(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)C3CN(Cc4cc(Cc5cc(C)[nH]n5)nn5c(Cc6ccc(Cl)cc6F)c(C)nc45)CCO3)cc2C(F)(F)F)CC1
InChIInChI=1S/C50H54ClF4N13O3/c1-5-64-14-16-65(17-15-64)27-34-7-11-40(25-42(34)50(53,54)55)67(49(69)60-37-9-12-41(13-10-37)71-46-26-45(56-4)57-30-58-46)47-29-66(18-19-70-47)28-35-21-39(24-38-20-31(2)61-62-38)63-68-44(32(3)59-48(35)68)22-33-6-8-36(51)23-43(33)52/h6-13,20-21,23,25-26,30,47H,5,14-19,22,24,27-29H2,1-4H3,(H,60,69)(H,61,62)(H,56,57,58)
InChIKeyDOZWELBXVFJIEB-UHFFFAOYSA-N
MW996.51 g/mol
LogP8.72
Rot. Bonds15

About 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea

1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 155220301) has the molecular formula C50H54ClF4N13O3 and a molecular weight of 996.51 g/mol. Its IUPAC name is 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID155220301
Molecular FormulaC50H54ClF4N13O3
Molecular Weight996.51 g/mol
Exact Mass995.41
IUPAC Name1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCCN1CCN(Cc2ccc(N(C(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)C3CN(Cc4cc(Cc5cc(C)[nH]n5)nn5c(Cc6ccc(Cl)cc6F)c(C)nc45)CCO3)cc2C(F)(F)F)CC1
InChIInChI=1S/C50H54ClF4N13O3/c1-5-64-14-16-65(17-15-64)27-34-7-11-40(25-42(34)50(53,54)55)67(49(69)60-37-9-12-41(13-10-37)71-46-26-45(56-4)57-30-58-46)47-29-66(18-19-70-47)28-35-21-39(24-38-20-31(2)61-62-38)63-68-44(32(3)59-48(35)68)22-33-6-8-36(51)23-43(33)52/h6-13,20-21,23,25-26,30,47H,5,14-19,22,24,27-29H2,1-4H3,(H,60,69)(H,61,62)(H,56,57,58)
InChIKeyDOZWELBXVFJIEB-UHFFFAOYSA-N
XLogP8.72
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.51
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 155220301) is 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea is CCN1CCN(Cc2ccc(N(C(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)C3CN(Cc4cc(Cc5cc(C)[nH]n5)nn5c(Cc6ccc(Cl)cc6F)c(C)nc45)CCO3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is DOZWELBXVFJIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54ClF4N13O3/c1-5-64-14-16-65(17-15-64)27-34-7-11-40(25-42(34)50(53,54)55)67(49(69)60-37-9-12-41(13-10-37)71-46-26-45(56-4)57-30-58-46)47-29-66(18-19-70-47)28-35-21-39(24-38-20-31(2)61-62-38)63-68-44(32(3)59-48(35)68)22-33-6-8-36(51)23-43(33)52/h6-13,20-21,23,25-26,30,47H,5,14-19,22,24,27-29H2,1-4H3,(H,60,69)(H,61,62)(H,56,57,58).
What are the key properties of 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 996.51 g/mol, XLogP of 8.72, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-b]pyridazin-8-yl]methyl]morpholin-2-yl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 155220301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).