5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

C47H51ClF2N18O4 — CID 129106565

IUPAC5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(N3CC(C4CN(c5nc(NNC(=O)c6ccc(Nc7cc(Cl)cc(N8CCCN8)c7)cn6)ncc5F)CCO4)CCN3)c2)cn1
InChIInChI=1S/C47H51ClF2N18O4/c48-30-19-34(22-36(20-30)67-12-2-10-55-67)58-33-6-8-40(52-24-33)45(70)62-64-47-54-26-38(50)43(60-47)66-15-18-72-41(28-66)29-9-11-56-68(27-29)35-4-1-3-31(21-35)57-32-5-7-39(51-23-32)44(69)61-63-46-53-25-37(49)42(59-46)65-13-16-71-17-14-65/h1,3-8,19-26,29,41,55-58H,2,9-18,27-28H2,(H,61,69)(H,62,70)(H,53,59,63)(H,54,60,64)
InChIKeyRCXHTNUWGIDVCN-UHFFFAOYSA-N
MW1005.50 g/mol
LogP4.78
Rot. Bonds15

About 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 129106565) has the molecular formula C47H51ClF2N18O4 and a molecular weight of 1005.50 g/mol. Its IUPAC name is 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
PubChem CID129106565
Molecular FormulaC47H51ClF2N18O4
Molecular Weight1005.50 g/mol
Exact Mass1004.40
IUPAC Name5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(N3CC(C4CN(c5nc(NNC(=O)c6ccc(Nc7cc(Cl)cc(N8CCCN8)c7)cn6)ncc5F)CCO4)CCN3)c2)cn1
InChIInChI=1S/C47H51ClF2N18O4/c48-30-19-34(22-36(20-30)67-12-2-10-55-67)58-33-6-8-40(52-24-33)45(70)62-64-47-54-26-38(50)43(60-47)66-15-18-72-41(28-66)29-9-11-56-68(27-29)35-4-1-3-31(21-35)57-32-5-7-39(51-23-32)44(69)61-63-46-53-25-37(49)42(59-46)65-13-16-71-17-14-65/h1,3-8,19-26,29,41,55-58H,2,9-18,27-28H2,(H,61,69)(H,62,70)(H,53,59,63)(H,54,60,64)
InChIKeyRCXHTNUWGIDVCN-UHFFFAOYSA-N
XLogP4.78
TPSA239.14 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.50
LogP ≤ 54.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 129106565) is 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(N3CC(C4CN(c5nc(NNC(=O)c6ccc(Nc7cc(Cl)cc(N8CCCN8)c7)cn6)ncc5F)CCO4)CCN3)c2)cn1.
What is the InChIKey of 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is RCXHTNUWGIDVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51ClF2N18O4/c48-30-19-34(22-36(20-30)67-12-2-10-55-67)58-33-6-8-40(52-24-33)45(70)62-64-47-54-26-38(50)43(60-47)66-15-18-72-41(28-66)29-9-11-56-68(27-29)35-4-1-3-31(21-35)57-32-5-7-39(51-23-32)44(69)61-63-46-53-25-37(49)42(59-46)65-13-16-71-17-14-65/h1,3-8,19-26,29,41,55-58H,2,9-18,27-28H2,(H,61,69)(H,62,70)(H,53,59,63)(H,54,60,64).
What are the key properties of 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 1005.50 g/mol, XLogP of 4.78, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[4-[2-[2-[5-(3-chloro-5-pyrazolidin-1-ylanilino)pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]diazinan-1-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 129106565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).