N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C47H50Cl2F2N18O2 — CID 130197442

IUPACN-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCC1CCNN1c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOC(C5CCNN5c5cc(Cl)cc(Nc6ccc(/C=N/Nc7ncc(F)c(N8CCOCC8)n7)nc6)c5)C4)n3)nc2)c1
InChIInChI=1S/C47H50Cl2F2N18O2/c1-29-6-8-58-68(29)38-18-30(48)16-36(20-38)60-34-4-2-33(52-22-34)25-57-65-47-55-27-41(51)45(63-47)67-12-15-71-43(28-67)42-7-9-59-69(42)39-19-31(49)17-37(21-39)61-35-5-3-32(53-23-35)24-56-64-46-54-26-40(50)44(62-46)66-10-13-70-14-11-66/h2-5,16-27,29,42-43,58-61H,6-15,28H2,1H3,(H,54,62,64)(H,55,63,65)/b56-24+,57-25+
InChIKeyQKMAXFYBNUPKNN-MKAZJHPPSA-N
MW1007.94 g/mol
LogP6.95
Rot. Bonds15

About N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 130197442) has the molecular formula C47H50Cl2F2N18O2 and a molecular weight of 1007.94 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID130197442
Molecular FormulaC47H50Cl2F2N18O2
Molecular Weight1007.94 g/mol
Exact Mass1006.37
IUPAC NameN-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCC1CCNN1c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOC(C5CCNN5c5cc(Cl)cc(Nc6ccc(/C=N/Nc7ncc(F)c(N8CCOCC8)n7)nc6)c5)C4)n3)nc2)c1
InChIInChI=1S/C47H50Cl2F2N18O2/c1-29-6-8-58-68(29)38-18-30(48)16-36(20-38)60-34-4-2-33(52-22-34)25-57-65-47-55-27-41(51)45(63-47)67-12-15-71-43(28-67)42-7-9-59-69(42)39-19-31(49)17-37(21-39)61-35-5-3-32(53-23-35)24-56-64-46-54-26-40(50)44(62-46)66-10-13-70-14-11-66/h2-5,16-27,29,42-43,58-61H,6-15,28H2,1H3,(H,54,62,64)(H,55,63,65)/b56-24+,57-25+
InChIKeyQKMAXFYBNUPKNN-MKAZJHPPSA-N
XLogP6.95
TPSA205.66 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001007.94
LogP ≤ 56.95
H-Bond Donors ≤ 56
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-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-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-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 130197442) is N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-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-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is CC1CCNN1c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOC(C5CCNN5c5cc(Cl)cc(Nc6ccc(/C=N/Nc7ncc(F)c(N8CCOCC8)n7)nc6)c5)C4)n3)nc2)c1.
What is the InChIKey of N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is QKMAXFYBNUPKNN-MKAZJHPPSA-N. The full InChI is InChI=1S/C47H50Cl2F2N18O2/c1-29-6-8-58-68(29)38-18-30(48)16-36(20-38)60-34-4-2-33(52-22-34)25-57-65-47-55-27-41(51)45(63-47)67-12-15-71-43(28-67)42-7-9-59-69(42)39-19-31(49)17-37(21-39)61-35-5-3-32(53-23-35)24-56-64-46-54-26-40(50)44(62-46)66-10-13-70-14-11-66/h2-5,16-27,29,42-43,58-61H,6-15,28H2,1H3,(H,54,62,64)(H,55,63,65)/b56-24+,57-25+.
What are the key properties of N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 1007.94 g/mol, XLogP of 6.95, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-5-[5-[4-[2-[(2E)-2-[[5-[3-chloro-5-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]pyrazolidin-1-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 130197442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).