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'}

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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).