5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

C50H45F2N17O4 — CID 129106612

IUPAC5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(c5cncc(-c6cccc(Nc7ccc(C(=O)NNc8ncc(F)c(N9CCOCC9)n8)nc7)c6)c5)C4)n3)nc2)cc(-c2ccncn2)c1
InChIInChI=1S/C50H45F2N17O4/c1-30-17-32(41-9-10-53-29-59-41)21-38(18-30)61-37-6-8-43(56-25-37)48(71)65-67-50-58-27-40(52)46(63-50)69-13-16-73-44(28-69)34-19-33(22-54-23-34)31-3-2-4-35(20-31)60-36-5-7-42(55-24-36)47(70)64-66-49-57-26-39(51)45(62-49)68-11-14-72-15-12-68/h2-10,17-27,29,44,60-61H,11-16,28H2,1H3,(H,64,70)(H,65,71)(H,57,62,66)(H,58,63,67)
InChIKeyQXCPDRRKBIBHDA-UHFFFAOYSA-N
MW986.02 g/mol
LogP6.58
Rot. Bonds15

About 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 129106612) has the molecular formula C50H45F2N17O4 and a molecular weight of 986.02 g/mol. Its IUPAC name is 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
PubChem CID129106612
Molecular FormulaC50H45F2N17O4
Molecular Weight986.02 g/mol
Exact Mass985.38
IUPAC Name5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(c5cncc(-c6cccc(Nc7ccc(C(=O)NNc8ncc(F)c(N9CCOCC9)n8)nc7)c6)c5)C4)n3)nc2)cc(-c2ccncn2)c1
InChIInChI=1S/C50H45F2N17O4/c1-30-17-32(41-9-10-53-29-59-41)21-38(18-30)61-37-6-8-43(56-25-37)48(71)65-67-50-58-27-40(52)46(63-50)69-13-16-73-44(28-69)34-19-33(22-54-23-34)31-3-2-4-35(20-31)60-36-5-7-42(55-24-36)47(70)64-66-49-57-26-39(51)45(62-49)68-11-14-72-15-12-68/h2-10,17-27,29,44,60-61H,11-16,28H2,1H3,(H,64,70)(H,65,71)(H,57,62,66)(H,58,63,67)
InChIKeyQXCPDRRKBIBHDA-UHFFFAOYSA-N
XLogP6.58
TPSA247.27 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500986.02
LogP ≤ 56.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 129106612) is 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(c5cncc(-c6cccc(Nc7ccc(C(=O)NNc8ncc(F)c(N9CCOCC9)n8)nc7)c6)c5)C4)n3)nc2)cc(-c2ccncn2)c1.
What is the InChIKey of 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is QXCPDRRKBIBHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45F2N17O4/c1-30-17-32(41-9-10-53-29-59-41)21-38(18-30)61-37-6-8-43(56-25-37)48(71)65-67-50-58-27-40(52)46(63-50)69-13-16-73-44(28-69)34-19-33(22-54-23-34)31-3-2-4-35(20-31)60-36-5-7-42(55-24-36)47(70)64-66-49-57-26-39(51)45(62-49)68-11-14-72-15-12-68/h2-10,17-27,29,44,60-61H,11-16,28H2,1H3,(H,64,70)(H,65,71)(H,57,62,66)(H,58,63,67).
What are the key properties of 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 986.02 g/mol, XLogP of 6.58, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[4-[5-fluoro-2-[2-[5-(3-methyl-5-pyrimidin-4-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]-3-pyridinyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 129106612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).