N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide

C21H28FN7O — CID 90052515

IUPACN-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide
SMILES[H]/N=C(/C=C/c1cnc(Nc2cccc(F)c2)nc1NCCC)CCNC(=O)CNC
InChIInChI=1S/C21H28FN7O/c1-3-10-26-20-15(7-8-17(23)9-11-25-19(30)14-24-2)13-27-21(29-20)28-18-6-4-5-16(22)12-18/h4-8,12-13,23-24H,3,9-11,14H2,1-2H3,(H,25,30)(H2,26,27,28,29)/b8-7+,23-17-
InChIKeyDFPCUYIEOUKDKL-GHCDYGQPSA-N
MW413.50 g/mol
LogP2.94
Rot. Bonds12

About N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide

N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide (PubChem CID 90052515) has the molecular formula C21H28FN7O and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide
PubChem CID90052515
Molecular FormulaC21H28FN7O
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC NameN-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide
SMILES[H]/N=C(/C=C/c1cnc(Nc2cccc(F)c2)nc1NCCC)CCNC(=O)CNC
InChIInChI=1S/C21H28FN7O/c1-3-10-26-20-15(7-8-17(23)9-11-25-19(30)14-24-2)13-27-21(29-20)28-18-6-4-5-16(22)12-18/h4-8,12-13,23-24H,3,9-11,14H2,1-2H3,(H,25,30)(H2,26,27,28,29)/b8-7+,23-17-
InChIKeyDFPCUYIEOUKDKL-GHCDYGQPSA-N
XLogP2.94
TPSA114.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide
CID 163502215
5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 123393726
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
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
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
CID 90052124
(E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide
CID 156766422
tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90051751
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide
CID 90053405
(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
CID 90052351
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-propylbenzamide
CID 50826628
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide?
The IUPAC name of N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide (CID 90052515) is N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide is [H]/N=C(/C=C/c1cnc(Nc2cccc(F)c2)nc1NCCC)CCNC(=O)CNC.
What is the InChIKey of N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide?
The InChIKey is DFPCUYIEOUKDKL-GHCDYGQPSA-N. The full InChI is InChI=1S/C21H28FN7O/c1-3-10-26-20-15(7-8-17(23)9-11-25-19(30)14-24-2)13-27-21(29-20)28-18-6-4-5-16(22)12-18/h4-8,12-13,23-24H,3,9-11,14H2,1-2H3,(H,25,30)(H2,26,27,28,29)/b8-7+,23-17-.
What are the key properties of N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide?
N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.94, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide is sourced from PubChem (CID 90052515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).