3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

C30H32FN7O2 — CID 58877066

IUPAC3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
SMILESCCc1nc(/C=N/Nc2ncc(F)c(N3CCOC(CC)C3)n2)ccc1Nc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C30H32FN7O2/c1-3-25-19-38(14-15-40-25)29-26(31)18-32-30(36-29)37-33-17-23-12-13-28(27(4-2)35-23)34-22-10-8-20(9-11-22)21-6-5-7-24(39)16-21/h5-13,16-18,25,34,39H,3-4,14-15,19H2,1-2H3,(H,32,36,37)/b33-17+
InChIKeyGDTAEGUGWFRIGB-ATZGPIRCSA-N
MW541.63 g/mol
LogP5.75
Rot. Bonds9

About 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58877066) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

Compound Name3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
PubChem CID58877066
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Name3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
SMILESCCc1nc(/C=N/Nc2ncc(F)c(N3CCOC(CC)C3)n2)ccc1Nc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C30H32FN7O2/c1-3-25-19-38(14-15-40-25)29-26(31)18-32-30(36-29)37-33-17-23-12-13-28(27(4-2)35-23)34-22-10-8-20(9-11-22)21-6-5-7-24(39)16-21/h5-13,16-18,25,34,39H,3-4,14-15,19H2,1-2H3,(H,32,36,37)/b33-17+
InChIKeyGDTAEGUGWFRIGB-ATZGPIRCSA-N
XLogP5.75
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 58877066) is 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.
What is the SMILES notation for 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is CCc1nc(/C=N/Nc2ncc(F)c(N3CCOC(CC)C3)n2)ccc1Nc1ccc(-c2cccc(O)c2)cc1.
What is the InChIKey of 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is GDTAEGUGWFRIGB-ATZGPIRCSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-3-25-19-38(14-15-40-25)29-26(31)18-32-30(36-29)37-33-17-23-12-13-28(27(4-2)35-23)34-22-10-8-20(9-11-22)21-6-5-7-24(39)16-21/h5-13,16-18,25,34,39H,3-4,14-15,19H2,1-2H3,(H,32,36,37)/b33-17+.
What are the key properties of 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 541.63 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58877066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).