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

C42H39Cl2F2N13O2 — CID 130197430

IUPACN-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cccc(Cl)c1Nc1ccc(/C=N\Nc2ncc(F)c(N3CCOC(c4cc(C)c(-c5ccnc(/C=N\Nc6ncc(F)c(N7CCOCC7)n6)c5)c(Cl)c4)C3)n2)nc1
InChIInChI=1S/C42H39Cl2F2N13O2/c1-25-4-3-5-32(43)38(25)53-30-7-6-29(48-19-30)20-51-56-42-50-23-35(46)40(55-42)59-12-15-61-36(24-59)28-16-26(2)37(33(44)18-28)27-8-9-47-31(17-27)21-52-57-41-49-22-34(45)39(54-41)58-10-13-60-14-11-58/h3-9,16-23,36,53H,10-15,24H2,1-2H3,(H,49,54,57)(H,50,55,56)/b51-20-,52-21-
InChIKeyJDKFSLRRQDELBI-NEHSKXQESA-N
MW866.76 g/mol
LogP7.98
Rot. Bonds12

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

N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 130197430) has the molecular formula C42H39Cl2F2N13O2 and a molecular weight of 866.76 g/mol. Its IUPAC name is N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID130197430
Molecular FormulaC42H39Cl2F2N13O2
Molecular Weight866.76 g/mol
Exact Mass865.27
IUPAC NameN-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cccc(Cl)c1Nc1ccc(/C=N\Nc2ncc(F)c(N3CCOC(c4cc(C)c(-c5ccnc(/C=N\Nc6ncc(F)c(N7CCOCC7)n6)c5)c(Cl)c4)C3)n2)nc1
InChIInChI=1S/C42H39Cl2F2N13O2/c1-25-4-3-5-32(43)38(25)53-30-7-6-29(48-19-30)20-51-56-42-50-23-35(46)40(55-42)59-12-15-61-36(24-59)28-16-26(2)37(33(44)18-28)27-8-9-47-31(17-27)21-52-57-41-49-22-34(45)39(54-41)58-10-13-60-14-11-58/h3-9,16-23,36,53H,10-15,24H2,1-2H3,(H,49,54,57)(H,50,55,56)/b51-20-,52-21-
InChIKeyJDKFSLRRQDELBI-NEHSKXQESA-N
XLogP7.98
TPSA163.09 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.76
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 130197430) is N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cccc(Cl)c1Nc1ccc(/C=N\Nc2ncc(F)c(N3CCOC(c4cc(C)c(-c5ccnc(/C=N\Nc6ncc(F)c(N7CCOCC7)n6)c5)c(Cl)c4)C3)n2)nc1.
What is the InChIKey of N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is JDKFSLRRQDELBI-NEHSKXQESA-N. The full InChI is InChI=1S/C42H39Cl2F2N13O2/c1-25-4-3-5-32(43)38(25)53-30-7-6-29(48-19-30)20-51-56-42-50-23-35(46)40(55-42)59-12-15-61-36(24-59)28-16-26(2)37(33(44)18-28)27-8-9-47-31(17-27)21-52-57-41-49-22-34(45)39(54-41)58-10-13-60-14-11-58/h3-9,16-23,36,53H,10-15,24H2,1-2H3,(H,49,54,57)(H,50,55,56)/b51-20-,52-21-.
What are the key properties of N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 866.76 g/mol, XLogP of 7.98, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 130197430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).