N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide

C20H28FN9O — CID 163502215

IUPACN-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C(/C=N/CCNC(=O)CNC)=NN
InChIInChI=1S/C20H28FN9O/c1-3-7-26-19-16(17(30-22)12-24-8-9-25-18(31)13-23-2)11-27-20(29-19)28-15-6-4-5-14(21)10-15/h4-6,10-12,23H,3,7-9,13,22H2,1-2H3,(H,25,31)(H2,26,27,28,29)/b24-12+,30-17?
InChIKeyKTBWAQFDKUGSBV-PWBRKWQJSA-N
MW429.50 g/mol
LogP1.25
Rot. Bonds12

About N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide

N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide (PubChem CID 163502215) has the molecular formula C20H28FN9O and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide
PubChem CID163502215
Molecular FormulaC20H28FN9O
Molecular Weight429.50 g/mol
Exact Mass429.24
IUPAC NameN-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C(/C=N/CCNC(=O)CNC)=NN
InChIInChI=1S/C20H28FN9O/c1-3-7-26-19-16(17(30-22)12-24-8-9-25-18(31)13-23-2)11-27-20(29-19)28-15-6-4-5-14(21)10-15/h4-6,10-12,23H,3,7-9,13,22H2,1-2H3,(H,25,31)(H2,26,27,28,29)/b24-12+,30-17?
InChIKeyKTBWAQFDKUGSBV-PWBRKWQJSA-N
XLogP1.25
TPSA141.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide
CID 90052515
5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 123393726
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
CID 90052124
N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide
CID 90053447
3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine
CID 67400906
(2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide
CID 157206973
(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
CID 90052351
tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90051751
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
CID 71450663

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide?
The IUPAC name of N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide (CID 163502215) is N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide is CCCNc1nc(Nc2cccc(F)c2)ncc1C(/C=N/CCNC(=O)CNC)=NN.
What is the InChIKey of N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide?
The InChIKey is KTBWAQFDKUGSBV-PWBRKWQJSA-N. The full InChI is InChI=1S/C20H28FN9O/c1-3-7-26-19-16(17(30-22)12-24-8-9-25-18(31)13-23-2)11-27-20(29-19)28-15-6-4-5-14(21)10-15/h4-6,10-12,23H,3,7-9,13,22H2,1-2H3,(H,25,31)(H2,26,27,28,29)/b24-12+,30-17?.
What are the key properties of N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide?
N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide has a molecular weight of 429.50 g/mol, XLogP of 1.25, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 163502215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).