N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide

C27H34FN9O3 — CID 58876854

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide
SMILESCc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(N2CCN(CCO)CC2)c1
InChIInChI=1S/C27H34FN9O3/c1-19-14-21(16-22(15-19)36-6-4-35(5-7-36)8-11-38)31-20-2-3-24(29-17-20)26(39)33-34-27-30-18-23(28)25(32-27)37-9-12-40-13-10-37/h2-3,14-18,31,38H,4-13H2,1H3,(H,33,39)(H,30,32,34)
InChIKeyCCFJTWZTBZCJOQ-UHFFFAOYSA-N
MW551.63 g/mol
LogP1.77
Rot. Bonds9

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide (PubChem CID 58876854) has the molecular formula C27H34FN9O3 and a molecular weight of 551.63 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide
PubChem CID58876854
Molecular FormulaC27H34FN9O3
Molecular Weight551.63 g/mol
Exact Mass551.28
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide
SMILESCc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(N2CCN(CCO)CC2)c1
InChIInChI=1S/C27H34FN9O3/c1-19-14-21(16-22(15-19)36-6-4-35(5-7-36)8-11-38)31-20-2-3-24(29-17-20)26(39)33-34-27-30-18-23(28)25(32-27)37-9-12-40-13-10-37/h2-3,14-18,31,38H,4-13H2,1H3,(H,33,39)(H,30,32,34)
InChIKeyCCFJTWZTBZCJOQ-UHFFFAOYSA-N
XLogP1.77
TPSA131.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide (CID 58876854) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide is Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(N2CCN(CCO)CC2)c1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide?
The InChIKey is CCFJTWZTBZCJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN9O3/c1-19-14-21(16-22(15-19)36-6-4-35(5-7-36)8-11-38)31-20-2-3-24(29-17-20)26(39)33-34-27-30-18-23(28)25(32-27)37-9-12-40-13-10-37/h2-3,14-18,31,38H,4-13H2,1H3,(H,33,39)(H,30,32,34).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide has a molecular weight of 551.63 g/mol, XLogP of 1.77, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).