N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C42H36ClF5N12O2 — CID 166651062

IUPACN-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cccc(Cl)c1-c1ccc(/C=N\Nc2ncc(F)c(N3CCOC(c4ccc(-c5ccnc(/C=N\Nc6ncc(F)c(N7CCOCC7)n6)c5)cc4C(F)(F)F)C3)n2)nc1
InChIInChI=1S/C42H36ClF5N12O2/c1-25-3-2-4-33(43)37(25)28-5-7-29(50-19-28)20-53-57-41-52-23-35(45)39(56-41)60-13-16-62-36(24-60)31-8-6-26(18-32(31)42(46,47)48)27-9-10-49-30(17-27)21-54-58-40-51-22-34(44)38(55-40)59-11-14-61-15-12-59/h2-10,17-23,36H,11-16,24H2,1H3,(H,51,55,58)(H,52,56,57)/b53-20-,54-21-
InChIKeyOPAOGWZTMQBEJH-OMBBVEJTSA-N
MW871.27 g/mol
LogP7.96
Rot. Bonds11

About N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 166651062) has the molecular formula C42H36ClF5N12O2 and a molecular weight of 871.27 g/mol. Its IUPAC name is N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID166651062
Molecular FormulaC42H36ClF5N12O2
Molecular Weight871.27 g/mol
Exact Mass870.27
IUPAC NameN-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cccc(Cl)c1-c1ccc(/C=N\Nc2ncc(F)c(N3CCOC(c4ccc(-c5ccnc(/C=N\Nc6ncc(F)c(N7CCOCC7)n6)c5)cc4C(F)(F)F)C3)n2)nc1
InChIInChI=1S/C42H36ClF5N12O2/c1-25-3-2-4-33(43)37(25)28-5-7-29(50-19-28)20-53-57-41-52-23-35(45)39(56-41)60-13-16-62-36(24-60)31-8-6-26(18-32(31)42(46,47)48)27-9-10-49-30(17-27)21-54-58-40-51-22-34(44)38(55-40)59-11-14-61-15-12-59/h2-10,17-23,36H,11-16,24H2,1H3,(H,51,55,58)(H,52,56,57)/b53-20-,54-21-
InChIKeyOPAOGWZTMQBEJH-OMBBVEJTSA-N
XLogP7.96
TPSA151.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.27
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 166651062) is N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cccc(Cl)c1-c1ccc(/C=N\Nc2ncc(F)c(N3CCOC(c4ccc(-c5ccnc(/C=N\Nc6ncc(F)c(N7CCOCC7)n6)c5)cc4C(F)(F)F)C3)n2)nc1.
What is the InChIKey of N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is OPAOGWZTMQBEJH-OMBBVEJTSA-N. The full InChI is InChI=1S/C42H36ClF5N12O2/c1-25-3-2-4-33(43)37(25)28-5-7-29(50-19-28)20-53-57-41-52-23-35(45)39(56-41)60-13-16-62-36(24-60)31-8-6-26(18-32(31)42(46,47)48)27-9-10-49-30(17-27)21-54-58-40-51-22-34(44)38(55-40)59-11-14-61-15-12-59/h2-10,17-23,36H,11-16,24H2,1H3,(H,51,55,58)(H,52,56,57)/b53-20-,54-21-.
What are the key properties of N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 871.27 g/mol, XLogP of 7.96, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylphenyl)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 166651062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).