N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C51H47ClF2N18O2 — CID 130197440

IUPACN-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOC(Cc5ccnc(-c6cc(Cl)cc(Nc7ccc(/C=N/Nc8ncc(F)c(N9CCOCC9)n8)nc7)c6)n5)C4)n3)nc2)cc(-c2ccnc(C)n2)c1
InChIInChI=1S/C51H47ClF2N18O2/c1-31-17-33(46-8-10-55-32(2)63-46)20-41(18-31)64-39-5-3-37(57-24-39)27-62-70-51-60-29-45(54)49(68-51)72-13-16-74-43(30-72)23-36-7-9-56-47(66-36)34-19-35(52)22-42(21-34)65-40-6-4-38(58-25-40)26-61-69-50-59-28-44(53)48(67-50)71-11-14-73-15-12-71/h3-10,17-22,24-29,43,64-65H,11-16,23,30H2,1-2H3,(H,59,67,69)(H,60,68,70)/b61-26+,62-27+
InChIKeyFTUADXVVXRCIKO-UVHZRPLNSA-N
MW1017.51 g/mol
LogP8.18
Rot. Bonds16

About N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 130197440) has the molecular formula C51H47ClF2N18O2 and a molecular weight of 1017.51 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID130197440
Molecular FormulaC51H47ClF2N18O2
Molecular Weight1017.51 g/mol
Exact Mass1016.38
IUPAC NameN-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOC(Cc5ccnc(-c6cc(Cl)cc(Nc7ccc(/C=N/Nc8ncc(F)c(N9CCOCC9)n8)nc7)c6)n5)C4)n3)nc2)cc(-c2ccnc(C)n2)c1
InChIInChI=1S/C51H47ClF2N18O2/c1-31-17-33(46-8-10-55-32(2)63-46)20-41(18-31)64-39-5-3-37(57-24-39)27-62-70-51-60-29-45(54)49(68-51)72-13-16-74-43(30-72)23-36-7-9-56-47(66-36)34-19-35(52)22-42(21-34)65-40-6-4-38(58-25-40)26-61-69-50-59-28-44(53)48(67-50)71-11-14-73-15-12-71/h3-10,17-22,24-29,43,64-65H,11-16,23,30H2,1-2H3,(H,59,67,69)(H,60,68,70)/b61-26+,62-27+
InChIKeyFTUADXVVXRCIKO-UVHZRPLNSA-N
XLogP8.18
TPSA226.68 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.51
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-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-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 130197440) is N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOC(Cc5ccnc(-c6cc(Cl)cc(Nc7ccc(/C=N/Nc8ncc(F)c(N9CCOCC9)n8)nc7)c6)n5)C4)n3)nc2)cc(-c2ccnc(C)n2)c1.
What is the InChIKey of N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is FTUADXVVXRCIKO-UVHZRPLNSA-N. The full InChI is InChI=1S/C51H47ClF2N18O2/c1-31-17-33(46-8-10-55-32(2)63-46)20-41(18-31)64-39-5-3-37(57-24-39)27-62-70-51-60-29-45(54)49(68-51)72-13-16-74-43(30-72)23-36-7-9-56-47(66-36)34-19-35(52)22-42(21-34)65-40-6-4-38(58-25-40)26-61-69-50-59-28-44(53)48(67-50)71-11-14-73-15-12-71/h3-10,17-22,24-29,43,64-65H,11-16,23,30H2,1-2H3,(H,59,67,69)(H,60,68,70)/b61-26+,62-27+.
What are the key properties of N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 1017.51 g/mol, XLogP of 8.18, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 130197440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).