N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide

C48H42F2N18O4 — CID 170125325

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(-c3cc(C4CN(c5nc(NNC(=O)c6ccc(Nc7cccc(-c8cncnc8)c7)cn6)ncc5F)CCO4)ncn3)c2)cn1
InChIInChI=1S/C48H42F2N18O4/c49-36-24-55-47(61-43(36)67-11-14-71-15-12-67)65-63-45(69)39-10-8-35(23-54-39)60-33-6-2-4-30(18-33)40-19-41(58-28-57-40)42-26-68(13-16-72-42)44-37(50)25-56-48(62-44)66-64-46(70)38-9-7-34(22-53-38)59-32-5-1-3-29(17-32)31-20-51-27-52-21-31/h1-10,17-25,27-28,42,59-60H,11-16,26H2,(H,63,69)(H,64,70)(H,55,61,65)(H,56,62,66)
InChIKeyKIEKNDYRGRDKQY-UHFFFAOYSA-N
MW972.98 g/mol
LogP5.66
Rot. Bonds15

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide (PubChem CID 170125325) has the molecular formula C48H42F2N18O4 and a molecular weight of 972.98 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide
PubChem CID170125325
Molecular FormulaC48H42F2N18O4
Molecular Weight972.98 g/mol
Exact Mass972.36
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(-c3cc(C4CN(c5nc(NNC(=O)c6ccc(Nc7cccc(-c8cncnc8)c7)cn6)ncc5F)CCO4)ncn3)c2)cn1
InChIInChI=1S/C48H42F2N18O4/c49-36-24-55-47(61-43(36)67-11-14-71-15-12-67)65-63-45(69)39-10-8-35(23-54-39)60-33-6-2-4-30(18-33)40-19-41(58-28-57-40)42-26-68(13-16-72-42)44-37(50)25-56-48(62-44)66-64-46(70)38-9-7-34(22-53-38)59-32-5-1-3-29(17-32)31-20-51-27-52-21-31/h1-10,17-25,27-28,42,59-60H,11-16,26H2,(H,63,69)(H,64,70)(H,55,61,65)(H,56,62,66)
InChIKeyKIEKNDYRGRDKQY-UHFFFAOYSA-N
XLogP5.66
TPSA260.16 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500972.98
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide (CID 170125325) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(-c3cc(C4CN(c5nc(NNC(=O)c6ccc(Nc7cccc(-c8cncnc8)c7)cn6)ncc5F)CCO4)ncn3)c2)cn1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide?
The InChIKey is KIEKNDYRGRDKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42F2N18O4/c49-36-24-55-47(61-43(36)67-11-14-71-15-12-67)65-63-45(69)39-10-8-35(23-54-39)60-33-6-2-4-30(18-33)40-19-41(58-28-57-40)42-26-68(13-16-72-42)44-37(50)25-56-48(62-44)66-64-46(70)38-9-7-34(22-53-38)59-32-5-1-3-29(17-32)31-20-51-27-52-21-31/h1-10,17-25,27-28,42,59-60H,11-16,26H2,(H,63,69)(H,64,70)(H,55,61,65)(H,56,62,66).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide has a molecular weight of 972.98 g/mol, XLogP of 5.66, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[6-[4-[5-fluoro-2-[2-[5-(3-pyrimidin-5-ylanilino)pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]pyrimidin-4-yl]anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 170125325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).