3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol

C48H54F2N18O3 — CID 130197432

IUPAC3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol
SMILESCC1CCN(c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOC(CC6CCNN6c6cccc(Nc7ccc(/C=N/Nc8ncc(F)c(N9CCOCC9)n8)nc7)c6)C5)n4)nc3)c2)N1
InChIInChI=1S/C48H54F2N18O3/c1-31-10-12-67(64-31)40-20-37(21-41(69)22-40)59-36-8-6-34(52-25-36)27-56-63-48-54-29-44(50)46(61-48)66-15-18-71-42(30-66)23-39-9-11-57-68(39)38-4-2-3-32(19-38)58-35-7-5-33(51-24-35)26-55-62-47-53-28-43(49)45(60-47)65-13-16-70-17-14-65/h2-8,19-22,24-29,31,39,42,57-59,64,69H,9-18,23,30H2,1H3,(H,53,60,62)(H,54,61,63)/b55-26+,56-27+
InChIKeyRWMAAJXDTJLZFM-QYFLJWSLSA-N
MW969.08 g/mol
LogP5.74
Rot. Bonds16

About 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol

3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol (PubChem CID 130197432) has the molecular formula C48H54F2N18O3 and a molecular weight of 969.08 g/mol. Its IUPAC name is 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol.

Molecular Properties

Compound Name3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol
PubChem CID130197432
Molecular FormulaC48H54F2N18O3
Molecular Weight969.08 g/mol
Exact Mass968.46
IUPAC Name3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol
SMILESCC1CCN(c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOC(CC6CCNN6c6cccc(Nc7ccc(/C=N/Nc8ncc(F)c(N9CCOCC9)n8)nc7)c6)C5)n4)nc3)c2)N1
InChIInChI=1S/C48H54F2N18O3/c1-31-10-12-67(64-31)40-20-37(21-41(69)22-40)59-36-8-6-34(52-25-36)27-56-63-48-54-29-44(50)46(61-48)66-15-18-71-42(30-66)23-39-9-11-57-68(39)38-4-2-3-32(19-38)58-35-7-5-33(51-24-35)26-55-62-47-53-28-43(49)45(60-47)65-13-16-70-17-14-65/h2-8,19-22,24-29,31,39,42,57-59,64,69H,9-18,23,30H2,1H3,(H,53,60,62)(H,54,61,63)/b55-26+,56-27+
InChIKeyRWMAAJXDTJLZFM-QYFLJWSLSA-N
XLogP5.74
TPSA225.89 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500969.08
LogP ≤ 55.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol?
The IUPAC name of 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol (CID 130197432) is 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol.
What is the SMILES notation for 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol?
The canonical SMILES for 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol is CC1CCN(c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOC(CC6CCNN6c6cccc(Nc7ccc(/C=N/Nc8ncc(F)c(N9CCOCC9)n8)nc7)c6)C5)n4)nc3)c2)N1.
What is the InChIKey of 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol?
The InChIKey is RWMAAJXDTJLZFM-QYFLJWSLSA-N. The full InChI is InChI=1S/C48H54F2N18O3/c1-31-10-12-67(64-31)40-20-37(21-41(69)22-40)59-36-8-6-34(52-25-36)27-56-63-48-54-29-44(50)46(61-48)66-15-18-71-42(30-66)23-39-9-11-57-68(39)38-4-2-3-32(19-38)58-35-7-5-33(51-24-35)26-55-62-47-53-28-43(49)45(60-47)65-13-16-70-17-14-65/h2-8,19-22,24-29,31,39,42,57-59,64,69H,9-18,23,30H2,1H3,(H,53,60,62)(H,54,61,63)/b55-26+,56-27+.
What are the key properties of 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol?
3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol has a molecular weight of 969.08 g/mol, XLogP of 5.74, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-[[5-fluoro-4-[2-[[2-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol is sourced from PubChem (CID 130197432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).