N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide

C28H29FN8O3 — CID 58876857

IUPACN'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCN(CCO)CC2)n1)c1ccc(Nc2ccc(-c3cccc(O)c3)cc2)cn1
InChIInChI=1S/C28H29FN8O3/c29-24-18-31-28(33-26(24)37-12-10-36(11-13-37)14-15-38)35-34-27(40)25-9-8-22(17-30-25)32-21-6-4-19(5-7-21)20-2-1-3-23(39)16-20/h1-9,16-18,32,38-39H,10-15H2,(H,34,40)(H,31,33,35)
InChIKeyNNTBUVHWNALGGZ-UHFFFAOYSA-N
MW544.59 g/mol
LogP3.00
Rot. Bonds9

About N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide

N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58876857) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide
PubChem CID58876857
Molecular FormulaC28H29FN8O3
Molecular Weight544.59 g/mol
Exact Mass544.23
IUPAC NameN'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCN(CCO)CC2)n1)c1ccc(Nc2ccc(-c3cccc(O)c3)cc2)cn1
InChIInChI=1S/C28H29FN8O3/c29-24-18-31-28(33-26(24)37-12-10-36(11-13-37)14-15-38)35-34-27(40)25-9-8-22(17-30-25)32-21-6-4-19(5-7-21)20-2-1-3-23(39)16-20/h1-9,16-18,32,38-39H,10-15H2,(H,34,40)(H,31,33,35)
InChIKeyNNTBUVHWNALGGZ-UHFFFAOYSA-N
XLogP3.00
TPSA138.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide (CID 58876857) is N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCN(CCO)CC2)n1)c1ccc(Nc2ccc(-c3cccc(O)c3)cc2)cn1.
What is the InChIKey of N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is NNTBUVHWNALGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c29-24-18-31-28(33-26(24)37-12-10-36(11-13-37)14-15-38)35-34-27(40)25-9-8-22(17-30-25)32-21-6-4-19(5-7-21)20-2-1-3-23(39)16-20/h1-9,16-18,32,38-39H,10-15H2,(H,34,40)(H,31,33,35).
What are the key properties of N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide?
N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 544.59 g/mol, XLogP of 3.00, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).